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- W3176266007 abstract "Theoretical calculations of (2 E )-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 (" @default.
- W3176266007 created "2021-07-05" @default.
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- W3176266007 date "2020-10-19" @default.
- W3176266007 modified "2023-09-24" @default.
- W3176266007 title "Study of spectral and NLO properties of (2E)-1-(2, 4-dihydroxyphenyl)-3- (4-hydroxyphenyl) prop-2-en-1-one by DFT" @default.
- W3176266007 hasPublicationYear "2020" @default.
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