Theoretical analysis of the crystal packing of nitronyl nitroxide radicals: The packing of the alpha-2-hydro nitronyl nitroxide radical

被引：29

作者：

Deumal, M

Cirujeda, J

Veciana, J

Kinoshita, M

Hosokoshi, Y

Novoa, JJ

机构：

[1] UNIV BARCELONA, FAC QUIM, DEPT QUIM FIS, E-08028 BARCELONA, SPAIN

[2] INST CIENCIA MAT BARCELONA, BELLATERRA 08193, BARCELONA, SPAIN

[3] SCI UNIV TOKYO, ONODA, YAMAGUCHI 756, JAPAN

[4] UNIV TOKYO, INST SOLID STATE PHYS, MINATO KU, TOKYO 106, JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(96)01431-5

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 crystal packing of the simplest member of the nitronyl nitroxide family of compounds, the 2-hydro nitronyl nitroxide radical in its cr phase, is analyzed by means of a combination of distance analysis and accurate ab initio computations using correlated methods and extended basis sets. The packing is found to be driven by two types of intermolecular interactions, the C(sp(2))-H ... O-N and C(sp(3))-H ... O-N interactions, both of them found to be stable by ab initio computations (by - 3.71 and - 0.40 kcal/mol, respectively). The packing can be rationalized as planes kept together by C(sp(2))-H ... O-N interactions. The planes are then linked by C(sp(3))-H ... O-N interactions.

引用

页码：190 / 199

页数：10

共 29 条

[1] ORGANIC MOLECULAR SOFT FERROMAGNETISM IN A FULLERENE-C60 [J].