A Gaussian-3 investigation on the stabilities and bonding of the nine N10 clusters

被引：16

作者：

Zhou, HW

Zheng, WX

Wang, X

Ren, Y

Wong, NB

Shu, YJ

Tian, AM

机构：

[1] Sichuan Univ, Fac Chem, Chengdu 610064, Peoples R China

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

[3] China Acad Engn Phys, Sichuan 621900, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 732卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

nitrogen cluster; N10; stability; bonding; natural bond orbital; atom in molecules theory; steric exchange energy;

D O I：

10.1016/j.theochem.2005.05.035

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 has been performed to examine the stabilities of the nine N-10 isomers. G3 energies at 0K, enthalpies and heats of formation at 298K have been calculated. The most stable structure is VIII, which consists of three five-membered rings with a bowl-shape structure. The thermodynamic stability trend of the nine N10 clusters is VIII > V > IX > VII > IV > VI > III > I > II, which is different from the previous theoretical results. Natural bond orbital (NBO) and atom in molecules (AIM) analysis have been carried out to study the bonding of these isomers. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：139 / 148

页数：10

共 30 条

[1]

BADER RFW, 1990, ATOMS MOL QUANTUM TH, P22

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

Chen, C ;

Sun, KC ;

Shyu, SF .

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

[3] Heats of formation for the azine series: A Gaussian-3 study [J].

Cheng, MF ;

Ho, HO ;

Lam, CS ;

Li, WK .

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 2002, 67 (04) :257-264

[4] Gaussian-3 (G3) theory for molecules containing first and second-row atoms [J].

Curtiss, LA ;

Raghavachari, K ;

Redfern, PC ;

Rassolov, V ;

Pople, JA .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (18) :7764-7776

[5]

FRISCH MJ, 1998, GAUSIAN98 REVISION A

[6]

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

[7] Besides N-2, what is the most stable molecule composed only of nitrogen atoms? [J].

Glukhovtsev, MN ;

Jiao, HJ ;

Schleyer, PV .

INORGANIC CHEMISTRY, 1996, 35 (24) :7124-7133

[8] STRUCTURES, BONDING AND ENERGIES OF N6 ISOMERS [J].

GLUKHOVTSEV, MN ;

SCHLEYER, PV .

CHEMICAL PHYSICS LETTERS, 1992, 198 (06) :547-554

[9] The interconversion of N12 to N8 and two equivalents of N2 [J].

Klapötke, TM ;

Harcourt, RD .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 541 :237-242

[10] Ab initio calculations of the open-chain N6 diazide molecule [J].

Klapötke, TM .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 499 :99-104

← 1 2 3 →