Tautomeric and conformational preferences in nitraminopyridines: Comparison of theoretical and experimental data

被引：24
|
作者：
Gawinecki, R
Raczynska, ED
Rasala, D
Styrcz, S
机构：
[1] AGR UNIV WARSAW, INST GEN CHEM, PL-02528 WARSAW, POLAND
[2] JAN KOCHANOWSKI UNIV HUMANITIES & SCI, INST CHEM, PL-25020 KIELCE, POLAND
来源：
TETRAHEDRON | 1997年 / 53卷 / 50期
关键词：
D O I：
10.1016/S0040-4020(97)10142-9
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
AM1 calculations show 2-nitraminopyridine to contain 97.7 % of 1,2-dihydro-2-nitriminopyridine form which was found to be the most stable in the gas phase. Except the proton transfer processes, dimerization was also found to appear in this compound. Instead, non-planar nitramine form was found to dominate for 4-nitraminopyridine. The results are related to experimental (X-ray and N-15 NMR) data. (C) 1997 Published by Elsevier Science Ltd.
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页码：17211 / 17220
页数：10
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