波谱学杂志 ›› 2001, Vol. 18 ›› Issue (2): 175-185.

• 研究论文 • 上一篇    下一篇

以新型原子距边矢量ν估计和预测烷烃核磁共振碳谱(13C NMR)化学位移(CSC)

谌其亭1,2, 袁晓燕1,3, 曹晨忠4, 刘树深1,5, 刘海玲5, 李志良1*   

  1. 1.重庆大学环境与化学化工学院,重庆 400044;2.长沙电力学院化学系,长沙 410077;3.长沙大学物理与化学系, 长沙 410003;4.湘潭师范学院化学系, 湘潭 411200; 5.桂林工学院材料科学与应用化学系, 桂林 541004
  • 收稿日期:2000-11-27 修回日期:2001-02-05 出版日期:2001-06-05 发布日期:2001-06-05
  • 作者简介:谌其亭(1965-),女,学士,讲师,*通讯联系人
  • 基金资助:

    国家春晖计划项目教育部启动基金及霍英东基金资助项目.

ON PRELIMINARY APPROACH TO ESTIMATION AND PREDICTION OF CHEMICAL SHIFT OF CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN ALKANES BASED ON A NOVEL ATOMIC DISTANCE-EDGE VECTOR (MDE OR ν)

CHEN Qi-ting1,2, YUAN Xiao-yan1,3, CAO Chen-zhong4, LIU Shu-shen1,5, LIU Hailing5, LI Zhi-liang1*   

  1. 1.College of Environment and Chemistry and Chemical Engineering (CECCE), Laboratory of Green Chemistry and Molecular Pharmacy (LGCMP), Chongqing University, Chongqing 400044; 2.Department of Applied Chemistry, Changsha Electrical Power University, Changsha 410077; 3.Department of Physics and Chemistry, Changsha University, Changsha 410003; 4.Department of chemistry, Xiangtan Normal University, Xiangtan 411100; 5.Department of Applied Chemistry, Guilin Institute of Technology, Guilin 541004
  • Received:2000-11-27 Revised:2001-02-05 Online:2001-06-05 Published:2001-06-05
  • About author:*Correspondence author
  • Supported by:

    国家春晖计划项目教育部启动基金及霍英东基金资助项目.

摘要:

系统研究了核磁共振碳谱与化学位移和规律,以及分子拓扑指数在定量[结]构[波]谱关系(QSSR)中的应用. 本文基于分子路径长度矢量p=(P1, P2, P, …, Pm)与分子中原子相互作用, 提出了一种新型原子距边矢量并发现它与烷烃13C NMR 化学位移有良好线性相关性, 回归方程及其统计参数为: CSC=+ap3=∑mj=0ajνj+a10p3=a0(ν0=1)+a1ν1+a2ν2+a3ν3+a4ν4+bP3, R>0.990, EV=94.5%, RMS<0.772, F=49.069-3513.18, 结果良好.

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Abstract:

Systematic studies were made on carbon-13 nuclear magnetic resonance (13C NMR) and its regularity of chemical shift (CS).  In the present paper, A novel atomic distance-edge (ADE) vector or ν vector expressed in the form of energy was developed and found to be correlated excellently with  the chemical shift (CSC) for carbon-13 nuclear magnetic resonance (13C NMR).  The multiple linear regression (MLR) equations, CSC=+ap3=∑mj=0ajνj+a10p3=a0(ν0=1)+a1ν1+a2ν2+a3ν3+a4ν4+bP3, of atomic modelling were established by the atomic distance-edge vector together with the path count of three bonding segment (C-C-C) It gives very good results  for the modelled estimation and quantitative prediction with cross validation (CV) of leave-one-out (LOO) procedure.

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