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Title: Study of spectral and NLO properties of (2E)-1-(2, 4-dihydroxyphenyl)-3- (4-hydroxyphenyl) prop-2-en-1-one by DFT
Authors: Gupta, Raksha
Keywords: DFT;TD-DFT;Mulliken atomic charge;FMO;ECD;ESP
Issue Date: Sep-2019
Publisher: NISCAIR-CSIR, India
Abstract: Theoretical calculations of (2E)-1-(2, 4-dihydroxyphenyl)-3-(4-hydroxyphenyl) prop-2-en-1-one have been performed using Gaussian 09 software package. The geometry optimization and vibrational frequency determinations of the molecule have been developed using DFT/B3LYP/6-31G (d, p). Substituents at aliphatic double bond are Trans to each other. The standard thermodynamic functions: heat capacity (CV), entropy (S), and enthalpy (E) were obtained at B3LYP/6-31G (d, p) level. DFT has been used to calculate the total dipole moment (μ), the mean linear polarizability (α), the anisotropic polarizability (∆α), the first-order hyperpolarizability (β) and the second-order hyperpolarizability (𝛾) in terms of x, y, z components. Simultaneously UV-Vis absorption spectra, electronic transitions, vertical excitation energies and oscillator strengths of the same molecule were computed with the Time Dependent DFT (TD-DFT) method using the same basis sets. FMO, ESP study were also carried out using the same basis set.
Page(s): 160-170
ISSN: 2581-8198 (Online)
Appears in Collections:AIR Vol.01(3&4) [September-December 2019]

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