| Autor: |
Shivaleela, B., Hanagodimath, S. M. |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2021, Vol. 2369 Issue 1, p1-5, 5p |
| Abstrakt: |
The UV-Visible spectra of coumarin dye, 4-((5-amino-1, 3, 4-thiadiazol-2-ylthio) methyl)-2H-enzo[h]chromen-2-one (4ATMC) has been studied using computational methods in alcohols for optimized geometry. The spectra have been obtained at B3LYP/6-311G +(d, p) basis set for TD-DFT method, for ZINDO and CIS methods basis set is not required. The ground sate dipole moment (μg) obtained from DFT method, where as excited state dipole moment (μe) from TD-DFT, ZINDO and CIS methods. It has been observed that the ground state dipole moment is higher than the excited state dipole moment. The HOMO-LUMO Surfaces with counter map also have been studied in gas phase and Butanol. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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