Structure and stability of perazido substituted azacycloalkanes, Nn(N3)n

被引：16
|
作者：
Wu, HS [1 ]
Xu, XH
Jiao, HJ
机构：
[1] Shanxi Normal Univ, Dept Chem, Linfen 041004, Peoples R China
[2] Univ Rostock eV, Leibniz Inst Organ Katalyse, D-18059 Rostock, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 412卷 / 4-6期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2005.06.124
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：
The structure and stability of azido azacycloalkanes, N-n(N-3)(n), (n = 3-6), have been investigated at the B3LYP/cc-pvTZ level of density functional theory. The stability obeys the gauche effect. The most stable structure is N-5(N-3)(5) (7), while N-3(N-3)(3) (2) is the least stable structure. They are thermodynamically unstable towards dissociation into N-2. (c) 2005 Elsevier B.V. All rights reserved.
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页码：299 / 302
页数：4
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