COMPUTER-ASSISTED STUDIES OF STRUCTURE PROPERTY RELATIONSHIPS USING GRAPH INVARIANTS

被引：12

作者：

MIYASHITA, Y ^{[1
]}

OHSAKO, H ^{[1
]}

OKUYAMA, T ^{[1
]}

SASAKI, S ^{[1
]}

RANDIC, M ^{[1
]}

机构：

[1] DRAKE UNIV,DEPT MATH & COMP SCI,DES MOINES,IA 50311

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 1991年 / 29卷 / 04期

关键词：

CHEMICAL SHIFT SUM; PATH NUMBERS; ALKANE; C-13; NMR;

D O I：

10.1002/mrc.1260290413

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The correlation between molecular path numbers and chemical shift sums found previously in smaller alkanes is extended to larger alkanes. Using data on alkanes with 2-31 carbon atoms a satisfactory regression equation (R = 0.999 and S = 7.5 is derived based on a single molecular descriptor. The simple combination of elementary path numbers, M = P0 + P1 + P2 - P3, apparently adequately represents both the size of molecules and the molecular shape, i.e. variations in properties among isomers.

引用

页码：362 / 365

页数：4

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[2]

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