A Gaussian-3 investigation of N7 isomers

被引：28

作者：

Wang, X

Tian, AM

Wong, NB

Law, CK

Li, WK ^{[1
]}

机构：

[1] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China

[2] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China

[3] City Univ Hong Kong, Dept Biol & Chem, Kowloon, Hong Kong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 338卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(01)00279-2

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：

A Gaussian-3 investigation is carried out to examine the isomers of N-7 clusters. Twelve species are found, five of which are reported for the first time, including the most stable isomer, I. Isomer I, with C, symmetry, consists of a five-membered ring and an N-2 side-chain. Natural bond orbital analysis is also carried out to study the bonding of the isomers. It is found that the stability of some of the more stable isomers is enhanced by conjugation or hyperconjugation. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：367 / 374

页数：8

共 33 条

[1]

CARPENTER JE, 1988, J MOL STRUC-THEOCHEM, V46, P41, DOI 10.1016/0166-1280(88)80248-3

[2]

CARPENTER JE, 1987, THESIS U WISOCONSIN

[3] Theoretical study of various N10 structures [J].

Chen, C ;

Sun, KC ;

Shyu, SF .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 459 (1-3) :113-122

[4]

Christe KO, 1999, ANGEW CHEM INT EDIT, V38, P2004, DOI 10.1002/(SICI)1521-3773(19990712)38:13/14<2004::AID-ANIE2004>3.0.CO

[5]

2-7

[6] An ab initio study of potential energy surfaces for N8 isomers [J].

Chung, GS ;

Schmidt, MW ;

Gordon, MS .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (23) :5647-5650

[7]

CUTISS LA, 1998, J CHEM PHYS, V109, P7764

[8]

FRISCH MJ, 1998, GAUSSIAN 98 REV A 7

[9] On the dissociation of N6 into 3 N2 molecules [J].

Gagliardi, L ;

Evangelisti, S ;

Barone, V ;

Roos, BO .

CHEMICAL PHYSICS LETTERS, 2000, 320 (5-6) :518-522

[10]

Gagliardi L, 1998, J MOL STRUC-THEOCHEM, V428, P1, DOI 10.1016/S0166-1280(97)00256-X

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