Spectroscopy and Spectral Analysis, Volume. 35, Issue 6, 1506(2015)
Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone
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 (βtot) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at different temperatures.
Get Citation
Copy Citation Text
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(6): 1506
Received: Oct. 19, 2014
Accepted: --
Published Online: Jun. 11, 2015
The Author Email: Gangadharan Rubarani P. (g_rubarani@yahoo.co.in)