Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone
Rubarani P. Gangadharan1*, S. Sampath Krishnan2
1. Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai 602105,Tamil Nadu, India 2. Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602105,Tamil Nadu, India
Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone
Rubarani P. Gangadharan1*, S. Sampath Krishnan2
1. Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai 602105,Tamil Nadu, India 2. Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602105,Tamil Nadu, India
摘要: 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.
关键词:Density functional theory (DFT);Natural Bond Orbital (NBO) Analysis;Hyperpolarizability
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 (βtot) 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
通讯作者:
Rubarani P. Gangadharan
E-mail: g_rubarani@yahoo.co.in
引用本文:
Rubarani P. Gangadharan1*, S. Sampath Krishnan2 . Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone[J]. 光谱学与光谱分析, 2015, 35(06): 1506-1511.
Rubarani P. Gangadharan1*, S. Sampath Krishnan2 . Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2015, 35(06): 1506-1511.
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