High-energy structures of azafullerene C48N12

被引：20

作者：

Manaa, MR ^{[1
]}

Sprehn, DW ^{[1
]}

Ichord, HA ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94551 USA

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(03)00775-9

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：

We report optimized geometries and harmonic vibrational frequencies of new N-N linked, fullerene-analog structures of C48N12 with 6N(2), 4N(3), and 2N(6) subunits, using B3LYP/6-31G* level of theory. These are high-energy structures with relative energy of 112, 195, and 269 kcal/mol, respectively. The N-N bonds in these isomers are in the range of 1.48-1.56 Angstrom, indicative of weak, van der Waals type interactions rather than the N-N covalent bonds usually found in polynitrogen. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：405 / 409

页数：5

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