CONFORMATIONAL-ANALYSIS OF AMINOVINYLPYRAZINE BY SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS

Authors
SHIOZAKI H OSHIDA A HOU DF MATSUOKA M
Citation
H. Shiozaki et al., CONFORMATIONAL-ANALYSIS OF AMINOVINYLPYRAZINE BY SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS, Dyes and pigments, 33(1), 1997, pp. 33-39
Citations number
10
Categorie Soggetti
Chemistry Applied
Journal title
Dyes and pigments → ACNP
ISSN journal
01437208
Volume
33
Issue
1
Year of publication
1997
Pages
33 - 39
Database
ISI
SICI code
0143-7208(1997)33:1<33:COABSM>2.0.ZU;2-C
Abstract
A conformational analysis of aminovinylpyrazine (2) by semiempirical m olecular orbital calculations and H-1-NMR analysis has been performed. The free rotation of the bond between the vinyl group and the pyrroli dine ring was observed at 130 degrees C. Molecular orbital calculation s revealed that compound 2 has a planar structure with intramolecular charge-transfer character and the rotational conformer should be inclu ded at higher temperature. Copyright (C) 1997 Elsevier Science Ltd.