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• W2020479144 abstract "The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at di erent temperatures." @default.
• W2020479144 created "2016-06-24" @default.
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• W2020479144 date "2015-03-01" @default.
• W2020479144 modified "2023-09-27" @default.
• W2020479144 title "First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method" @default.
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• W2020479144 doi "https://doi.org/10.12693/aphyspola.127.748" @default.
• W2020479144 hasPublicationYear "2015" @default.
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