化学
化学位移
加法函数
质子
亚甲基
碳纤维
质子核磁共振
甲烷
基础(拓扑)
碳-13核磁共振
集合(抽象数据类型)
计算化学
物理化学
有机化学
核物理学
算法
复合数
物理
数学分析
计算机科学
程序设计语言
数学
作者
Renate Bürgin Schaller,Cédric G. Arnold,Ernö Pretsch
标识
DOI:10.1016/0003-2670(95)00106-a
摘要
A parameter set has been compiled for predicting the 1H NMR chemical shifts of protons attached to carbon atoms. It is based on simple additivity rules and currently comprises 728 base values and about 2000 increments. For methyl groups, increments for α- and β-substituents have been developed and parameter sets previously reported for methylene and methane groups have been amended. New rules have been added for allenes and acetylenes. The parameter set is part of a recently published computer program for estimating proton chemical shifts [1]that automatically searches for appropriate substructures and applies various strategies to find suitable parameters for lacking substituents.
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