Conformational analysis of aminovinylpyrazine by semiempirical molecular orbital calculations

被引：2

作者：

Shiozaki, H

Oshida, A

Hou, DF

Matsuoka, M

机构：

[1] UNIV OSAKA PREFECTURE,DEPT APPL MAT SCI,SAKAI,OSAKA 591,JAPAN

[2] KYOTO WOMENS UNIV,FAC HOME ECON,HIGASHIYAMA KU,KYOTO 605,JAPAN

来源：

DYES AND PIGMENTS | 1997年 / 33卷 / 01期

关键词：

conformational analysis; aminovinylpyrazine; MO calculation; MOPAC PM3; arrhenius plot;

D O I：

10.1016/S0143-7208(96)00036-8

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

A conformational analysis of aminovinylpyrazine (2) by semiempirical molecular orbital calculations and H-1-NMR analysis has been performed. The free rotation of the bond between the vinyl group and the pyrrolidine ring was observed at 130 degrees C. Molecular orbital calculations revealed that compound 2 has a planar structure with intramolecular charge-transfer character and the rotational conformer should be included at higher temperature. Copyright (C) 1997 Elsevier Science Ltd.

引用

页码：33 / 39

页数：7

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