η5-N5--metal-η7-N73-:: A new class of compounds

被引：76

作者：

Gagliardi, L

Pyykkö, P

机构：

[1] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy

[2] Univ Helsinki, Dept Chem, FIN-00014 Helsinki, Finland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 18期

关键词：

D O I：

10.1021/jp0155821

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：

Ab initio calculations at the B3LYP and MP2 levels suggest that a series of compounds with the general formula N5MN7 (M = Ti, Zr, Hf, Th) are locally stable. These compounds are thermodynamically at least as stable as the recently suggested ScN7 molecule. N5ThN7 seems the most stable of all. It lies 21.5 kcal/mol below a transition state, corresponding to the opening of one N-N bond in the N-7 ring, and only 132 kcal/mol above Th + 6 N-2, or 22 kcal/(mol N-2).

引用

页码：4690 / 4694

页数：5

共 10 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].