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    The document contains data from frontier molecular orbital and thermodynamic analyses of various dye degradants. It includes the energy of HOMO-LUMO, gap, hardness, softness, chemical potential, electronegativity and electrophilicity of 13 degradants in Table 2. Table 1 contains molecular formula, molecular weight, free energy, enthalpy and dipole moment of 13 additional degradants. Resources are provided in an attachment for clarification on any part of the data.

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    The document contains data from frontier molecular orbital and thermodynamic analyses of various dye degradants. It includes the energy of HOMO-LUMO, gap, hardness, softness, chemical potential, electronegativity and electrophilicity of 13 degradants in Table 2. Table 1 contains molecular formula, molecular weight, free energy, enthalpy and dipole moment of 13 additional degradants. Resources are provided in an attachment for clarification on any part of the data.

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    © All Rights Reserved
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    5 views2 pages

    Accumulated Data

    Uploaded by

    abuyousufcu2666
    The document contains data from frontier molecular orbital and thermodynamic analyses of various dye degradants. It includes the energy of HOMO-LUMO, gap, hardness, softness, chemical potential, electronegativity and electrophilicity of 13 degradants in Table 2. Table 1 contains molecular formula, molecular weight, free energy, enthalpy and dipole moment of 13 additional degradants. Resources are provided in an attachment for clarification on any part of the data.

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    © All Rights Reserved
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    of 2

    Dyes Mo Degradants εHOMO εLUMO Gap (Δԑ) η S μ χ ω

    l.
    Methyle 1. Azure A-fahim -9.042 -7.107 1.935 0.967 0.517 -8.074 8.074 33.707
    ne Blue 2. Azure B-fahim -8.903 -6.387 2.516 1.258 0.397 -7.645 7.645 23.229
    3. Azure C-farzana
    4. 6- -5.78514 - 4.788115 2.3940 0.208850 - 3.391082 2.401663
    aminobenzothiazol 0.997025 57 45 3.391082 65 54
    e-talha 109 65
    3,7 -4.18339 -0.68417 3.4992 1.7496 0.285775 -2.43378 2.43378 1.692774
    diaminophenothiaz 1
    inium – alpha
    5. 3,7 -5.73244 -2.43432 3.29812 1.6490 0.30320 -4.08338 4.08338 5.05560
    diaminophenothiaz 6
    inium ion-beta
    6. Acetaminophen-
    mohibul 2.8397
    -6.6673 -0.9878 5.6795 -0.176 -3.8276
    5
    3.8276 2.5822
    Methyl 7. Sulfanilic acid- -6.699 -1.359 5.340 2.67 0.187 -4.029 4.029 3.039
    Orange fahim
    8. N N-dimethyl-p- - - 5.594116 2.7970 0.178759 - 3.224004 1.858062
    phenylene diamine 6.021062 0.426946 32 58 39 3.224004 78 07
    93 615 78

    9. Sodium-p-
    phenolsulfonate-
    Mohibul -6.7081 -1.7358 4.9723 2.4861 -4.2219 0.2011 4.4219 5.997

    11. p- - -0.229145 4.678972 2.3394 0.21372 - 2.568631 1.41011


    aminodimethylanili 4.908117 8 2.568631
    ne
    Pooja+Shakil

    12. Benzenesulfonic -6.699 -1.359 5.340 2.67 0.187 -4.029 4.029 3.039
    acid
    13. 4 -(dimethylamino) -6.75 0.57
    7.32 3.66 0.14 -3.09
    phenol 3.09 34.10
    Frontier molecular orbital analysis:

    Table 2: Energy (eV) of HOMO-LUMO, gap, hardness (η), softness (S), chemical potential (μ), electronegativity (χ) and electrophilicity
    (ω) of the degradants.

    Resources:

    If you do not understand any data, you are requested to contact the resource person

    Thermodynamic analysis:

    Table 1: Molecular formula (MF), molecular weight (MW), Internal energy (ΔG), enthalpy (ΔH), and dipole moment (μ) of the
    degradants.

    Dyes Mol. Degradants MF MW Free energy, Enthalpy, ΔH Dipole Internal


    ΔG (Hartree) (Hartree) moment, μ Energy
    (Debye)

    Methylen 1. Azure A-fahim C14H14N3S+ 256.35 -1103.958 -1103.901 7.337 -1103.902


    e Blue 2. Azure B-fahim C15H16N3S+ 270.37 -1143.271 -1143.207 2.227 -1143.208
    3. Azure C-farzana
    4. 6-aminobenzothiazole-talha C7H6N2S 150.201 - - 2.9491453 -
    21170.3651eV 21169.2387eV Debye 21169.2644eV
    5. 3,7 diaminophenothiazinium C12H10N3S 228.29 -27911.63293 -27910.1633 2.8147 -27910.1906
    ion-pooja
    6. Acetaminophen-mohibul -515.352
    C8H9NO2 151.16 -515.3976 -515.3508 4.7847

    Methyl 7. Sulfanilic acid- fahim C6H7NO3S 173.19 -911.340 -911.293 9.161 -911.294
    Orange 8. C8H11N 121.18 - -9960.92422 0.6564220 -9960.949909
    N,N-Dimethyl-p-
    phenylenediamine 9962.02601eV eV 7 Debye eV

    Talha
    9. Sodium p-Phenolsulfonate- C6H5NaO4S 196.16 -1093 -1092.95 6.5052 -1092.95
    mohibul

    11. p-Aminodimethylaniline- C8H12N2 136.20 -11469.45818 -11468.2328 0.6447 -11468.2328


    pooja+shakil

    12. Benzenesulfonic acid- C6H7NO3S 173.19 -911.340 -911.293 9.161 -911.294


    4- (dimethylamino)phenol C8H11NO 144.235 - 441.320 -441.277 2.0108 -441.2780
    Hartree Hartree Deby Hartree

    Resources:

    If you do not understand any data, you are requested to contact the resource person

    N.B: Resources are given in the attachment.

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