Theoretical study of the properties of InMH(6) and MBH(6) (M=B,Al,Ga, and In) mu-hydrido-bridged compounds

被引：11
|
作者：
Bennett, FR
Connelly, JP
机构：
[1] UNIV BASEL, INST PHYS CHEM, KLINGELBERGSTR 80, CH-4056 BASEL, SWITZERLAND
[2] MAX PLANCK INST STRAHLENCHEM, D-45470 MULHEIM, GERMANY
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 22期
关键词：
D O I：
10.1021/jp953315n
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：
Geometries, dimerization energies, and harmonic vibrational frequencies have been calculated for InMH(6) and MBH(6) (M = B, Al, Ga, and In) using MP2 and DFT methods. Results for B2H6 and GaBH6 show good agreement with experimental data, with both methods giving comparable accuracy. Trends in the properties of InMH(6) and MBH(6) reflect the relative Lewis acidity of the component MH(3) moieties. The mixed MBH(6) series appears to show appreciable ionic character.
引用
收藏
页码：9308 / 9313
页数：6
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