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Page 1 of 14 New Journal of Chemistry
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DOI: 10.1039/D3NJ03674J
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3 Revealing Charge Shift bonds in H3+ and their metallic analogs M3+ (M = Li, Na, K) through
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5 electron density topology
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7 Ricardo Pino-Riosa, b
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New Journal of Chemistry Accepted Manuscript

9 aInstituto de Estudios de la Salud, Universidad Arturo Prat. Iquique, 1100000. Chile.
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12 rpinorios@unap.cl
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bQuímica y Farmacia, Facultad de Ciencias de la Salud, Universidad Arturo Prat. Casilla 121,
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Published on 29 August 2023. Downloaded on 9/7/2023 1:20:43 AM.
17 Iquique, Chile, 1100000.

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20 ABSTRACT
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23 The bonding pattern of H3+ and its metallic isomers M3+ (M = Li, Na, and K) have been
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25 studied through the topological criterion by the quantum theory of atoms in molecules
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28 (QTAIM), interacting quantum atoms (IQA) and valence bond (VB) approach. Results show
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30 that for studied compounds, it is possible to state that they are not ring-type structures but
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32 structures in which the atoms are bound through electrostatic and covalent interactions (in
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that order of priority) to a non-nuclear attractor (NNA) located in the center of the triangle
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37 formed by the atomic positions. A series of resonance structures have been proposed,
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39 including those of the covalent and ionic type with the participation of the NNA, which would
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41 allow explaining computed results. Additionally, a simple way of calculating the percentages
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44 of the contribution of each resonance structure using the delocalization and localization
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46 indexes is proposed. Calculated values show that the ionic resonance structures have a high
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48 contribution in the four studied systems, so it is possible to conclude that these compounds
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51 have charge shift bonds.
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3 INTRODUCTION
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6 The H3+ cluster is the lightest of all atomic clusters. It was detected first by Sir J. J. Thomson
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1911 in his report on experiments regarding positive rays of electricity1. This small cluster is

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11 among the most abundant in the interstellar medium due to the ideal temperature and pressure
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13 conditions. However, it was not detected until 1989 by Drossart et al. while investigating
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Jupiter’s ionosphere. Since then, it has been detected in different celestial environments.2-6
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18 Another fascinating feature of this compound is its chemical bonding7, according to previous
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20 studies, this compound is the simplest example of a molecule with a delocalized bond and
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22 also possesses aromaticity. The two electrons owned by H3+ indicate the existence of a three-
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25 center-two-electron bond (3c-2e) enabling compliance with Hückel’s 4n+2 rule8, although
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27 this rule was strictly given for the π electron count. Haven’t et al. have shown the existence
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29 of a diatropic ring current9, a pattern present in aromatic rings. Negative values of NICS also
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support the ring current results.
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From the electron density topology view, the picture is very different. Some authors indicate
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37 that this compound is not even a ring10, 11. Reports of the topology of the electron density of
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39 H3+ show a maximum in the center of the triangle formed by the hydrogen atoms. This
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41 maximum is known as a non-nuclear attractor (NNA) in the context of Bader's quantum
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44 theory of atoms in molecules (QTAIM).12 Additionally, the absence of bond paths linking
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46 the hydrogen atoms and those connecting the NNA and hydrogen atoms supports the idea
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48 that there is no cyclic ring. Although it has been shown on several occasions that a bond path
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51 does not unequivocally express the existence of a chemical bond as traditionally known, it
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53 does indicate that there are specific attractive interactions or electronic exchanges between
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55 two electron density maxima.13
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3 Some factors may contradict both explanations. First, the charges on H3+ are equally
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distributed on the hydrogen atoms since it is an equilateral triangle, so each one should have
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8 a charge of 0.33. It is plausible that the electrostatic repulsion is greater than the covalent

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10 contribution, so the ring becomes very unstable. Additionally, diatropic currents are also
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observed in atomic nuclei, which could explain the presence of a ring current in a cluster as
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15 small as H3+, and even the presence of a non-nuclear attractor could also account for the
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17 existence of the diatropic current shown by Havenith et al.9

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20 Isovalent Li3+ cluster also presents differences concerning the nature of its bonding pattern.
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22 Since it has two valence electrons, this bond is expected to be delocalized and therefore
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25 present an aromatic character. However, magnetically induced current density calculations
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27 show that it does not exhibit diatropic ring current, typical of aromatic systems. Havenith
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29 described Li3+ as a non-aromatic σ-compound.9 Foroutan-Nejad et al. analyzing the topology
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of the electron density in Li3+ showed that there is no presence of covalent bonds but rather
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34 establish that this cluster is the smallest that presents metallic bonding. Regarding the
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36 analysis of the chemical bonding in heavier isovalent analogs Na3+ and K3+, no studies have
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been reported. However, the fact that H3+ and Li3+ are so similar but apparently present great
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41 differences in their bonding pattern makes the analysis of heavier isovalent clusters
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43 appealing.
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46 This work aims to give new information regarding the chemical bonding pattern of these
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48 small but exciting systems. To achieve this, the quantum theory of atoms in molecules have
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51 been applied, and additionally, and energy decomposition analysis between the atoms that
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53 conform the molecule have been carried out in order to gain insights into their ionic and
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55 covalent contributions by applying the interacting quantum atoms (IQA) method. This
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3 method allows a decomposition of the interaction energies between the atoms with the
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advantage that no arbitrary fragment selection is required. IQA has been recently reviewed
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8 by Pendás and coworkers showing the ability of this method to explain various chemical

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10 phenomena related to bonding.14
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13 COMPUTATIONAL METHODS
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16 Geometry optimization of H3+ and heavier analogues have been carried out at the
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18 CCSD(T)15/def2-TZVP16 level using Gaussian 16 software17. Vibrational frequencies
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21 indicate a minimum in the potential energy surface (NImag=0). Topological analysis of the
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23 electron density and interacting quantum atoms calculations have been performed using
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25 AIMAll program.18
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28 The gradient, in conjunction with the Laplacian of the electron density, allows us to identify
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and characterize critical points (CP) that permit an analysis of the chemical bond pattern
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33 through its topology. First of all, it is possible to identify density maxima of the (3,-3) which
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35 are typically located at the atom positions. These points are known as nuclear attractors
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(NACP). However, the maxima can also be found in areas that do not coincide with the
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40 positions of the atoms; these critical points are known as non-nuclear attractors (NNACP).
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42 Additionally, it is possible to identify first-order saddle points in the electron density. These
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44 (3,-1) critical points are known as bond critical points (BCP) and provide information about
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47 the interaction between two maxima (either a nuclear or non-nuclear attractor). It is possible
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49 to determine the binding between two maxima through bond paths, which link BCPs and
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51 NACPs (or NNACPs) through the maximum electron density. Finally, the second-order
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saddle points and minima of the electron density are known as ring (RCP) and cage critical
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56 points (CCP), which appear in the center when electron density maxima are linked through
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3 the ring- or three-dimensional cage-shaped bond paths. In addition, delocalization and
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localization indexes are computed. The first provides information of electrons shared
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8 between two atoms (or NNAs), and the second indicates the electrons located in a given atom

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10 (or NNA).
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13 The interacting quantum atoms method allows a non-arbitrary decomposition of the
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interaction energy between two atoms based on the electron density topology. It allows to
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18 obtain coulombic (related to classical electrostatic interactions) and exchange contributions
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20 (related to quantum and covalent effects). More technical details about QTAIM and IQA can
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22 be found in the famous Bader book12 and the recent review by Pendás and coworkers14,
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25 respectively.
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28 RESULTS AND DISCUSSION
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Scheme 1 shows the molecular graph obtained at the CCSD(T)/def2-TZVP level. As
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33 previously reported. Four maxima (3,-3) of the electron density (red dots) are found, three
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35 located at the positions of the hydrogen atoms and one at the geometrical center. There are
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also saddle points between the NNA and the hydrogen atoms. These points, known as BCPs
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40 (blue dots) according to QTAIM, indicate interaction between two maxima. Finally, the black
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42 lines indicate the bond paths detected for H3+.
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46
H
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48
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51 H H
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54 Scheme 1. QTAIM molecular graph of H3+ obtained at the CCSD(T)/def2-TZVP level.
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3 The results shown are similar to others reported previously.11 Additionally, the
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delocalization/localization (DI/LI) indexes and charges for H3+ have been computed. Table 1
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8 shows that the charges on the hydrogen atoms are positive. However, they are higher than

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10 the expected value of 0.33 because the NNA has a negative charge (-0.1965), which (From
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12
an electrostatic point of view) would hold the atoms together. Additionally, the LI values
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15 indicate a much lower electron localization in the NNA than for the hydrogen atoms.
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17 Complementarily, the DI values indicate how the electrons are distributed between two atoms
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19 (or NNA, in this case). It is possible to observe a delocalization of 0.3615 a.u. for H – H
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22 interactions. while for H – NNA, it is 0.1182 a.u.
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25 Table 1. Charges, localization (LI) and delocalization indexes (DI) in a.u. for H3+ computed
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27 at the CCSD(T)/def2-TZVP level.
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30 Basin Charge LI DI
31 H1 0.3988 0.1810 H1 – H2 0.3615
32
H2 0.3988 0.1810 H1 – H3 0.3615
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34 H3 0.3988 0.1810 H2 – H3 0.3615
35 NNA -0.1965 0.0193 H1 – NNA 0.1182
36 ------ H2 – NNA 0.1182
37 ------ H3 –NNA 0.1182
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According to the calculated charges, the appropriate bonding pattern is the one observed in
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44 scheme 2a, while the notoriously higher DI values and lower localization values indicate that
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46 the best pattern is described by scheme 2b. So, what is the most appropriate description for
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this compound?.
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4 a) b)
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7 H H
8

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H H H H
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Scheme 2. Description of the possible chemical bonding patterns for H3+ according to the
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18 results of table 1.
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21 To have more detail regarding the contributions in the interactions of two atoms, energy
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23 decomposition calculations were carried out under the IQA approach. Table 2 shows that the
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25 interaction energy between hydrogens atoms is completely repulsive (11.93 kcal.mol-1). The
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28 absolute value of the exchange contribution (covalent) is lower than the repulsive (positive)
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30 coulombic (ionic) contribution. On the other hand, the H – NNA interactions are negative;
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32 even the ionic and covalent contributions contribute to the total interaction by 60% and 40%,
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35 respectively, showing that the coulombic contributions are notoriously more important.
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Table 2. Interacting quantum atoms results (in kcal.mol-1) for H3+ at the CCSD(T)/def2-
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40 TZVP level. VIQA,Inter, VC,IQA,Inter, VX,IQA,Inter refers to Total, Coulombic (ionic) and Exchange
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42 (covalent) contributions to the interaction energies respectively.
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45 VIQA,Inter(A,B) VC,IQA,Inter(A,B) VX,IQA,Inter(A,B)
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47 H1 – H2 11.93 72.90 -60.97
48 H1 – H3 11.93 72.90 -60.97
49 H2 – H3 11.93 72.90 -60.97
50 -71.42 -43.82 -27.59
51
H1 – NNA
52 H2 – NNA -71.41 -43.82 -27.59
53 H3 –NNA -71.41 -43.82 -27.59
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3 Results indicate that in order to define the bonding pattern in H3+, electrostatic and covalent
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interactions must be considered. This can be described using classical chemical criteria under
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8 the valence bond approach through resonance structures based on the

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10 delocalization/localization indicators19 shown in Scheme 3.
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12
13
14 (+)
15 H H H
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17 Covalent
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19 H H H H H H
20 (+) (+)
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22
23
24 (+) (+)
25 H H H
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27 (-) (-)
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29 H H H (-) H H H
Ionic
30 (+) (+) (+) (+)
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32
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36 Scheme 3. Proposed resonance structures for H3+ according to the presented QTAIM and
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38 IQA results.
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41 The covalent resonance structures describe the chemical bond between the H – H atoms (DI
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43 = 0.3612 a. u.) which are delocalized around the triangle formed by the hydrogens according
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46 to the DI values. However, the importance of the covalent H – NNA (DI = 0.1182 a. u.)
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48 interactions must also be considered, which, although they contribute to a lesser degree, are
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50 not negligible. The proposed structures also allow us to explain the charges in the atomic
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positions (including the NNA).
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3 The delocalization and localization values must be considered for a complete bond analysis
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since DI + LI = # of total electrons. Scheme 4 shows fully ionic resonance structures (LIH =
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8 0.1810; LINNA = 0.0193, in a.u.) with no covalent bonding but multiple ionic interactions.

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10 The contributions of these resonance structures would be small, the least contributing being
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12
the one where the electron pair is located in the NNA. The proposed structures not only allow
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15 us to understand the chemical bonding but also explain the diatropic current in the center of
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17 the triangle, which would be due to the localization of at least one electron. It is possible to
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19 verify this by observing the diatropic current of the hydrogen atom shown in the Figure S1
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22 in the supporting information (SI).
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25 (+) (+)
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27 H H
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29
30
31
(-) H H H H (-)
32 (+) (+)
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34 Fully
35 Ionic
36 (+)
37 (-) H H
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39 (2-)
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41 H H H H
42 (+) (+) (+) (+)
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46 Scheme 4. Proposed fully ionic resonance structures for H3+ according to the results obtained
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49 by QTAIM and IQA.
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52 When ionic resonance structures have important contributions for the description of chemical
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54 bonding, we have charge shift bonds20, 21. This type of bond has been widely documented
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56 and allows us to explain the bonds in different molecules, for example, F2 and XeF222, among
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3 others.23 For this case, the contributions of all the resonance structures mentioned can be
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quantified using the DI and LI values. The DI and LI values can be divided by two electrons
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8 and multiplied by 100 to have a percentage value: covalent structures contribute 54% (18%

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10 each), while ionic structures contribute 18% (6% each). Finally, fully ionic resonance
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structures contribute a total of 28% (9% for those where the electron pair is located on each
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15 atom and 1% for those where the pair is located in the center of the triangle). The total sum
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17 of the electrostatic contributions is 46% which would confirm the charge-shift nature of the
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19 chemical bond.
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22 The same analysis has been carried out for the metal analogs, obtaining remarkable results.
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25 First, the topology of the M3+ is identical to that of H3+ (See Figures S2 – S5) with an NNA
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27 in the center of the triangle formed by the atoms bonded through bond paths. Additionally,
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29 the coulombic and exchange contributions show the same tendency as H3+, indicating that
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32
we are dealing with compounds that could possess charge shift bonds. For this reason, we
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34 have calculated the contributions using the DI and LI values. However, in the case of heavier
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36 molecules, only the two valence electrons of each cluster have been used.
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39 In the case of Li3+, the resonance structures that contribute the most are the ionic ones (See
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41 Table 3). It is very striking that the structure with three Li+ cations surrounding the electron
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44 pair located at the center of the triangle (Fully ionic) is the structure that contributes the most
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46 (52%). Additionally, the ionic structure, where there are "covalent" bonds between the metal
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48 and the NNA, is in second place with 42%. As can be seen, the covalent contributions are
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51 meager. These results agree with those presented by Foroutan-Nejad et al., who indicated
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53 that covalent bonding in Li3+ does not exist. The best way to describe the chemical bonding
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55 pattern in this structure is through ionic resonance forms. Based on the calculation of ionic
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3 contributions, it is feasible to say that Li3+ consists of an electron pair surrounded by Li+
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cations and not a ring structure.
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Table 3. Contributions of the different resonance structures computed using delocalization

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11 and localization values at the CCSD(T)/def2-TZVP level.
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14 Contributions (%)
15 Computed using Computed using
16 M3+ Delocalization index Localization Index
17 Covalent Ionic Fully Ionic

18 (M - M) x 3 (NNA - M) x 3 M+ M+ M- NNA M+ M+ M+ NNA-
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20 H3+ 54 18 27 1
21 Li3+ 5 40 2 52
22 Na3+ 21 50 11 19
23 K3+ 28 46 14 13
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27 For Na3+ and K3+, the picture changes slightly. The fully ionic structures contribute up to
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30 30%, while the contribution of the covalent structures is higher for Li3+. In both cases, the
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32 structures in which the NNA is bound to the metal atoms are the major contributing
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34 structures. Due to the high contributions of the ionic and fully ionic structures, both
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36
compounds present charge shift bonds.
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CONCLUSIONS
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The chemical bonding of the small H3+ cluster and its metallic analogous Li3+, Na3+, and K3+
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45 has been described through topological analysis of the electron density, energy
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47 decomposition, and valence bond theory in the form of resonance models proposed based on
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49 the numerical values obtained. The results show the necessity to consider covalent and ionic
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52 descriptions on these small systems. These contributions are 54% and 46% for H3+ according
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54 to the simple model using the delocalization and localization values obtained from the
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56 topological analysis. Fully ionic structures contribute 28% of the total, so the binding pattern
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3 in H3+ possesses a charge shift nature. Additionally, the description of a charge shift bond
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considers all the features presented in the description of the delocalized ring at 3c-2e and the
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8 one where the NNA holds the hydrogen nuclei together through electrostatic interactions

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10 proposed in the past.
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13 For heavier analogs, the description is somewhat different: In the case of Li3+, the ionic and
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fully ionic resonance structures are the major contributors, it being the case that the best way
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18 to describe the Li3+ bonding pattern is through an electron pair surrounded by Li+ cations.
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20 While for Na3+ and K3+, the results are very similar to each other. Covalent structures have
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22 become more relevant, but ionic structures are still the most important, including the fully
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25 ionic structures, which contribute up to 30% in both cases.
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28 Although in the four isovalent systems studied, different descriptions of the bonding pattern
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30 have been obtained, in all cases, it is concluded that the ionic and fully ionic contributions
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32 are important (the latter being around 30% for Na3+ and K3+ and 52% for Li3+) leading to the
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34
35
conclusion that in these compounds possess charge shift bonds. Finally, to the best of the
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37 author’s knowledge, it is the first time that NNAs have been used for the proposition of
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39 resonance structures.
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41
42 ACKNOWLEDGMENTS
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45 The author thank the financial support of the National Agency for Research and Development
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47 (ANID) through FONDECYT projects 1230571.
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49
50 REFERENCES
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