Cesium and barium as honorary d elements:: CsN7Ba as an example

被引：52

作者：

Gagliardi, L

Pyykkö, P

机构：

[1] Dipartimento Chim Fis F Accascina, I-90128 Palermo, Italy

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

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2003年 / 110卷 / 03期

关键词：

cesium; barium; honorary d elements B3LYP; CASSCF;

D O I：

10.1007/s00214-003-0485-8

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：

Quantum chemical calculations suggest that inverse sandwich compounds with the general formula MN7M', where M is an alkali metal (K,Rb,Cs), N-7 is a ten-pi-electron ring, and M' is an alkaline-earth metal (Ca,Sr,Ba), are local C-7v minima. Among these systems, the CsN7Ba molecule is the stablest of all and presents a barrier of 35 kcal/mol to dissociation towards CsNBa and three N-2 molecules. Substantial 5d character is found in the bonding. Possible ways of making these high-energy compounds are discussed.

引用

页码：205 / 210

页数：6

共 37 条

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