First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method

• Authors: Rubarani Gangadharan , S. Sampath Krishnan
• Languages of publication: EN

Abstracts

EN

The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-311++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 (Δα) and first order hyperpolarizability (β_{tot}) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at different temperatures.

Keywords

EN

61.30.-v; 78.30.Jw; 31.15.Ew

Discipline

• 78.30.Jw: Organic compounds, polymers
• 61.30.-v: Liquid crystals(for phase transitions in liquid crystals, see 64.70.M-; for liquid crystals as dielectric materials, see 77.84.Nh; for liquid crystals as optical materials, see 42.70.Df; for liquid crystal devices, see 42.79.Kr)

• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 127
• Issue: 3
• Pages: 748-752

Dates

published

2015-03

received

2014-09-24

(unknown)

2015-01-27

Contributors

author

Rubarani Gangadharan

• Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai-602105, India

author

S. Sampath Krishnan

• Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai-602105, India

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Identifiers

DOI

10.12693/APhysPolA.127.748