On the spectroscopic analyses of thioindigo dye
Copyright © 2013 Elsevier B.V. All rights reserved..
A combined experimental and theoretical study on molecular structure and vibrational frequencies of thioindigo was reported. The FT-IR spectrum of thioindigo is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that cis-isomer is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (3.44 Debye) which indicates its high reactivity to interact with the surrounding molecules as compared to the trans-isomer which has no dipole moment. Both isomers have a similar HOMO-LUMO energy gap, of 3.02 eV (cis-isomer) and 2.78 eV (trans-isomer).
Medienart: |
E-Artikel |
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Erscheinungsjahr: |
2013 |
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Erschienen: |
2013 |
Enthalten in: |
Zur Gesamtaufnahme - volume:113 |
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Enthalten in: |
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy - 113(2013) vom: 04. Sept., Seite 332-6 |
Sprache: |
Englisch |
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Beteiligte Personen: |
Ibrahim, M [VerfasserIn] |
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Links: |
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Themen: |
522-75-8 |
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Anmerkungen: |
Date Completed 03.02.2014 Date Revised 08.07.2013 published: Print-Electronic Citation Status MEDLINE |
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doi: |
10.1016/j.saa.2013.05.014 |
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funding: |
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Förderinstitution / Projekttitel: |
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PPN (Katalog-ID): |
NLM228127017 |
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520 | |a Copyright © 2013 Elsevier B.V. All rights reserved. | ||
520 | |a A combined experimental and theoretical study on molecular structure and vibrational frequencies of thioindigo was reported. The FT-IR spectrum of thioindigo is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that cis-isomer is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (3.44 Debye) which indicates its high reactivity to interact with the surrounding molecules as compared to the trans-isomer which has no dipole moment. Both isomers have a similar HOMO-LUMO energy gap, of 3.02 eV (cis-isomer) and 2.78 eV (trans-isomer) | ||
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