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Abstracts
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.
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Journal
Year
Volume
Issue
Pages
748-752
Physical description
Dates
published
2015-03
received
2014-09-24
(unknown)
2015-01-27
Contributors
author
- Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai-602105, India
author
- Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai-602105, India
References
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Document Type
Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv127n317kz