| Autor: |
Venkataramanarao, Poladi, Srishailam, Kanugula, Ravindranath, Lyathakula |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2024, Vol. 2971 Issue 1, p1-4, 4p |
| Abstrakt: |
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] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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