CORRELATION OF PROTON SPIN-SPIN COUPLING CONSTANTS IN POLYNUCLEAR HYDROCARBONS WITH BOND-ORDER CALCULATIONS

被引：16

作者：

BARTLE, KD

JONES, DW

MATTHEWS, RS

机构：

[1] Institute of Analytical Chemistry, University of Stockholm

[2] School of Chemistry, University of Bradford, Bradford

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1969年 / 4卷 / 5-6期

关键词：

D O I：

10.1016/0022-2860(69)85010-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In polynuclear hydrocarbons, the PMR ortho spin-spin coupling constants, JorthoNN', appear to be linearly related to the corresponding Hückel π-bond order, PNN'. Among examples of 42 couplings in 15 alternants, deviations arising from steric effects are examined and the applications to reactivity and to bond-order estimation are discussed. The empirical correlations between JorthoNN' and PNN' are attributed to a relation between JorthoNN' and σ-orbital overlap and therefore with bond length, after allowance has been made for Π-contributions of ± 4P2NN' to the coupling constants. In an analogous way, meta and para couplings in polycyclics in general involve two terms; JmetaHH are dominated by σ-contributions and JparaHH by Π-contributions. © 1969.

引用

页码：445 / &

共 89 条

[1] CRYSTAL STRUCTURE OF TRIPHENYLENE [J].