Study of spectral and NLO properties of (2E)-1-(2, 4-dihydroxyphenyl)-3- (4-hydroxyphenyl) prop-2-en-1-one by DFT
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 (
Keyword(s)
DFT; TD-DFT; Mulliken atomic charge; FMO; ECD; ESP
Full Text: PDF (downloaded 700 times)
Refbacks
- There are currently no refbacks.