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DFT simulation of UV-visible spectra and NLO characteristics of 2, 5- and 2, 6-dihydroxytoluenes.
- Source :
-
AIP Conference Proceedings . 2024, Vol. 2971 Issue 1, p1-4. 4p. - Publication Year :
- 2024
-
Abstract
- UV-Visible signals were simulated for 2, 5-dihydroxytoluene (5DHT) and 2, 6-dihydroxytoluene (6DHT), Frontier molecular orbital (FMO) technique was employed to understand the origin of Ultraviolet-Visible spectra and chemical reactivity of the samples. Non-linear optical parameters like dipole moment and hyperpolarizability were calculated. DFT/B3LYP/6-311++G(d,p) level of speculationwas used for computations of 5DHT and 6DHT. [ABSTRACT FROM AUTHOR]
- Subjects :
- *FRONTIER orbitals
*DIPOLE moments
*MOLECULAR polarizability
Subjects
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 2971
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 177675729
- Full Text :
- https://doi.org/10.1063/5.0195959