1. Welcome to today's presentation on Room Temperature Quantum Coherence vs.

Electron Transfer in a Rhodanine Derivative Chromophore in this work, the effects

of system-bath coupling and temperature on the dynamics of a Rhodanine
derivative system are presented.

2. This presentation is composed of:

- Motivation and application
- Molecular System
- Model
- Results
- Conclusion

3. - Understanding and understanding the processes of charge and energy transfer

are fundamental for the creation of more efficient molecular systems.
- It is known that plants produce a very efficient conversion of solar energy, which
leads to the study of artificial systems such as this that have provided much
information about transfer processes.
- These studies have given light to the creation of systems used in solar cells and
biosensors among others.

4. - Transfer processes can be presented directly from the electron-donor part to

the electron-acceptor part, which can be mediated by a solvent. Another way is
through molecular bridge stands where the load moves from donating to the bridge
and then to the acceptor.
- In this case the process can be presented by quantum tunneling through a
potential barrier created by the bridges or by thermal jumps through the barrier.
- The process occurs when the donor absorbs radiation and an electron moves from
Homo to Lumo and then from Lumo of the donor to Lumo of the acceptor.

5. - For this case we use a Rhodanine derivative, synthesized in Professor Alejandro

Ortiz's laboratory, which is made up of an electron-donor part (Tetrathiafulvalene)
and an electron-acceptor part (Dicyanorodanin). Structural and electronic property
calculations were performed using the functional theory of density, where it was
necessary to have information about the molecule such as the region of absorptive
and the energy of HOMO and LUMO. This information is important to select the base
used in the process of calculating the energy of exchange and correlation.
- This theory provides the orbitals of Kohn-Sham, which give me information on the
states that have been expressed and the transfer of charge that this carcus is
represented by these transitions.

6. In our work we consider the Onsager reaction model in which the molecular
system is placed in a spherical cavity inside the solvent. The latter is described as a
polarizable homogeneous medium of constant dielectric constant, and with this we
describe the spectral density that we see below.

7. In this slide as information we show the absorption spectrum associated with this
complex in different solvents, to observe how the polarity affected the properties of
the system. It is considered the gas phase, acetone, methanol and ethanol.
However, in this work we only focus on the study of the effects on Mathanol and
Toluene for being a polar and non-polar solvent.

8. - Here the molecular orbitals associated to the system are shown, which
represent the electronic transitions in the system and that generate the singlestes
states of the system.
- The states of interest in this case are presented here where it represents an
excited state where the electron density is mainly located in the electron-donor
part and this is the state of charge transfer where the charge density moved from
this part to the other part
9. The molecular system can be reduced to a two-tier system considering the two
most probable states in which the charge transfer process is presented and where
one represents the electronic-donor part and the other the electron-acceptor part
as in this case.

10. We consider a system of interest represented as a two-level system coupled to a

thermal oscillator bath. The complete Hamiltonian that represents the problem is
formed by the Hamiltonian system, the Hamiltonian bath and the Hamiltonian
interaction.

11. .

12. .

13. For a system of N sites where we have a donor, an acceptor and several
molecular yachts the Hamiltonian of the system is represented by Hs. However, in
our case the system is simply reduced to two energy sites.

14. Thus, the total Hamiltonian can be written in the following way where this pate
represents the system, it represents the bathroom and this represents the
Hamiltonian system-bath interaction. Operated Sigma_z, represents the coupling
system-bath operator in this case and Cj is the coupling strength between them.

15. On the other hand, the effects of the bath on the system are doubled through
the spectral density and the correlation functions of the bath, which in general is
represented in this way.

16. However, in the case of a molecular system in interaction with solvent, Gilmore
has a given spectral density given by the equation, where alpha is represented by
the expression Q.

17. Another important parameter for this case is the reorganization energy, which is
obtained using the equation W and which can be expressed as S. Thus, the
system-bath coupling parameter is calculated as:

18. The bath correlation functions C(t) determines how the environment
fluctuations affect the system through the coupling is It is expressed as F or the
other form as D. where CR give me information about the dissipation process and
the CI correspond to the response function.

19. Result