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基于新型分子距边矢量ν与多元统计方法对于烷烃13CNMR化学位移和(CSS)估计与预测的深入研究

, PP. 363-375

Keywords: 分子模建模拟,分子距边矢量ν,化学结构参数化,核磁共振碳谱,烷烃化学位移和(CSS),定量构谱关系

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Abstract:

基于本实验室提出一种新型以势能形式表达的分子距边矢量,深入地系统研究了核磁共振碳-13谱化学位移和(CSS)规律以及分子拓扑指数矢量在定量结构波谱关系(QSSR)中的应用.借助多种计量化学方法包括多元线性回归、逐步多元回归、主成分回归、主筛选回归等进行分子拟模和定量相关研究,发现烷烃13CNMR化学位移和(CSS)与其分子距边矢量及路径长度指数有良好线性相关性,回归方程及其统计参数为:?CSS=bν+cp3=∑mj=0bjνj+b11p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9+b10ν10+b11p3=-13.576+22.179ν1+28.407ν2+25.950ν3+26.690ν4+14.498ν5+5.726ν6-5.379ν7-3.214ν8-15.021ν9-25.710ν10+12.278p3?n=63,R=0.997,EV=99.68%,RMS=3.7348,SD=4.118,F=773.116,U=144228.844,Q=864.938;CV:R2CV=0.980,EV=98.83%,RMS=7.1261,SDCV=7.634,FCV=221.720,UCV=142121.891,QCV=2971.896.??结果良好.

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