Conformational analysis of N-vinyl-2-phenylpyrrole

被引：1

作者：

Rusakov, Yu. Yu. ^{[1
]}

Krivdin, L. B. ^{[1
]}

Istomina, N. V. ^{[1
]}

Schmidt, E. Yu. ^{[1
]}

Mikhaleva, A. I. ^{[1
]}

机构：

[1] Russian Acad Sci, AE Favorsky Inst Chem, Siberian Branch, Irkutsk 665033, Russia

来源：

CHEMISTRY OF HETEROCYCLIC COMPOUNDS | 2009年 / 45卷 / 01期

关键词：

N-vinyl-2-phenylpyrrole; conformational analysis; spin-spin coupling constants; second-order polarization propagator approximation (SOPPA); CORRELATED MOLECULAR CALCULATIONS; CARBON COUPLING-CONSTANTS; GAUSSIAN-BASIS SETS; NONEMPIRICAL CALCULATIONS; BORON; NEON;

D O I：

10.1007/s10593-009-0221-y

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A conformational analysis of N-vinyl-2-phenylpyrrole was undertaken according to the results from experimental measurements and nonempirical quantum-chemical calculation of the high-level C-13-H-1 and C-13-C-13 spin-spin coupling constants. Angular relationships were established in the direct and vicinal J (C,C) and J (C,H) constants in the N-vinylpyrrole fragment, making it possible to use them in stereochemical investigations of the vinyl derivatives of pyrrole.

引用

页码：28 / 34

页数：7