Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone

doi:10.3964/j.issn.1000-0593(2015)06-1506-06

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Abstract The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-31G(d,p) and 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital (NBO) analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule.The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δα) and first order hyperpolarizability (β_tot) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at different temperatures.

Key words：Density functional theory (DFT);Natural Bond Orbital (NBO) Analysis;Hyperpolarizability

Received: 2014-10-19 Accepted: 2015-01-22

ZTFLH:

O441

Corresponding Authors: Rubarani P. Gangadharan E-mail: g_rubarani@yahoo.co.in

Cite this article:

Rubarani P. Gangadharan,S. Sampath Krishnan. Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2015, 35(06): 1506-1511.

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2015)06-1506-06 OR https://www.gpxygpfx.com/EN/Y2015/V35/I06/1506

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