波谱学杂志2001，Vol.18Issue(1)：51-60,10.
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）
ON PRELIMINARY APPROACH TO ESTIMATION AND PREDICTION OF CHEMICAL SHIFT SUM OF CARBON-13 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN ALKANES BASED ON A NOVELMOLECULAR DISTANCE-EDGE VECTOR (VMDE OR ν)
摘要
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-edge vector (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=bν+p3=Σmj=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+5.7240ν6-5.3830 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.关键词
分子距边矢量ν,化学结构参数化,核磁共振碳谱 (13C NMR),化学位移,烷烃,分子建模,定量构谱关系QSSR分类
数理科学引用本文复制引用
谌其亭,刘树深,李志良,袁晓燕,曹晨忠,刘海玲..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）[J].波谱学杂志,2001,18(1):51-60,10.基金项目
国家春晖计划项目教育部启动基金 （）
