首页> 中文期刊> 《光谱学与光谱分析》 >Natural Bond Orbital (NBO) Population Analysis,First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone

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

         

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 ti‐tle 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 .

著录项

  • 来源
    《光谱学与光谱分析》 |2015年第6期|1506-1511|共6页
  • 作者单位

    Department of Physics,Rajalakshmi Engineering College,Thandalam,Chennai 602105,Tamil Nadu,India;

    Department of Applied Physics,Sri Venkateswara College of Engineering,Chennai 602105,Tamil Nadu,India;

  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 电磁学;
  • 关键词

相似文献

  • 中文文献
  • 外文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号