波谱学杂志

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以新型分子距边矢量ν估计和预测烷烃核磁共振碳谱(13C NMR)化学位移和(CSS)

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

  1. 1.长沙电力学院化学系,长沙 410077; 2.重庆大学环境与化学化工学院,重庆 400044;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:2000-11-20 出版日期:2001-03-05 发布日期:2001-03-05
  • 作者简介:*通信联系人

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

CHEN Qi-ting1,2, YUAN Xiao-yan2,3, CAO Chen-zhong4, LIU Shu-shen2,5, LIU Hai-ling5, LI Zhi-liang2*   

  1. 1.Department of Applied Chemistry, Changsha Electrical Power University, Changsha 410077; 2.College of Environment and Chemistry and Chemical Engineering (CECCE), Laboratory of Green Chemistry and Molecular Pharmacy (LGCMP), Chongqing University, Chongqing 400044; 3.Department of Physics and Chemistry, Changsha University, Changsha 410003; 4.Department of chemistry, Xiangtan Normal University, Xiangtan,411200; 5.Department of Applied Chemistry, Guilin Institute of Technology, Guilin 541004
  • Received:2000-11-20 Online:2001-03-05 Published:2001-03-05

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.本文基于矢量路径长度矢量p=(P1, P2, P3,…, Pm)与分子中原子相互作用,提出了一种新型分子距边矢量并发现它与烷烃13C NMR 化学位移和有良好线性相关性, 回归方程及其统计参数为:
CSS=+p3mj=0bjνj+b10p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9ν+b10P3 =-13.6011+22.2133 ν1+28.4121 ν2+25.9416 ν3+26.6709 ν4+14.4976 ν5+5.7240 ν6-5.3830 ν7-3.2152 ν8-15.0213 ν9-25.7099 ν10+12.2786P3 (n=63, R=0.9970, EV=99.68%, RMS=3.7348, F=2418.2; 交互校验CV为: R=0.9893, EV=98.83%, RMS=7.1261, F=664.046); 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 sum(CSS).  In the present paper, a novel molecular distance-edgevector (VMDE) or ν vector expressed in the form of energy was developed and found to be correlated excellently with the chemical shift sum (CSS) for carbon-13 nuclear magnetic resonance (13C NMR).  The multiple linear regression (MLR) equation of molecular modelling was established by the molecular 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 prediction with cross validation(CV) of leave-one-out (LOO) procedure: CSS=+p3mj=0bjνj+b10p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9ν+b10P3 =-13.6011+22.2133 ν1+28.4121 ν2+25.9416 ν3+26.6709 ν4+14.4976 ν5+5.7240 ν6-5.3830 ν7-3.2152 ν8-15.0213 ν9-25.7099 ν10+12.2786P3 (n=63, R=0.9970, EV=99.68%, RMS=3.7348, F=2418.2,  CV: R=0.9893, EV=98.83%, RMS=7.1261, F=664.046). A reliable correlation model has been developed by using the combination of MDE vector (ν vector) and molecular path counts of length three (P3), as adjoin structural descriptors.

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