STRUCTURES AND THERMOCHEMISTRY OF B3N3 AND B4N4

被引：40

作者：

MARTIN, JML ^{[1
]}

ELYAZAL, J ^{[1
]}

FRANCOIS, JP ^{[1
]}

GIJBELS, R ^{[1
]}

机构：

[1] UNIV INSTELLING ANTWERP, DEPT CHEM, INST MAT SCI, B-2610 WILRIJK, BELGIUM

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 232卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(94)01336-T

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 mixed boron-nitrogen clusters B3N3 and B4N4 have been studied using augmented coupled-cluster methods. Both molecules have monocyclic ground state structures (1A'1 and 1A(lg), respectively) with cumulenic-type equal bond lengths and alternating bond angles (BNB sharp, NBN blunt). The second most stable structures are linear BNBNBN(BN), with a 3PI ground state and alternating polyacetylenic-type bond lengths. B3N3 and B4N4 have intense infrared bands predicted to fall in the 1550-1650 and 1700-1800 cm-1 regions, respectively. Both B3N3 and B4N4 are stable, with SIGMAD(e) = 697.0 and 995.6 kcal/mol, respectively.

引用

页码：289 / 294

页数：6

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