DFT simulation of UV-visible spectra and NLO characteristics of 2, 5- and 2, 6-dihydroxytoluenes

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 momen...

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Bibliographic Details
Main Authors: Venkataramanarao, Poladi, Srishailam, Kanugula, Ravindranath, Lyathakula
Format: Conference Proceeding
Language:English
Subjects:
Dipole moments
Molecular orbitals
Ultraviolet spectra
Online Access:Get full text
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Summary: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0195959