B(3)H(3)X(3)(- AB-INITIO MO STUDY() (X=H,F, AND LI) )

Authors
JEMMIS ED SUBRAMANIAN G
Citation
Ed. Jemmis et G. Subramanian, B(3)H(3)X(3)(- AB-INITIO MO STUDY() (X=H,F, AND LI) ), Inorganic chemistry, 34(26), 1995, pp. 6559
Citations number
18
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Inorganic chemistry → ACNP
ISSN journal
00201669
Volume
34
Issue
26
Year of publication
1995
Database
ISI
SICI code
0020-1669(1995)34:26<6559:BAMS(A>2.0.ZU;2-D
Abstract
Ab initio MO calculations at the MP2/6-31G level indicate a nonplanar structure (1) to be the favored arrangement for B-3(mu-H)(3)X(3)(+) ( X = H, F, and Li). In contrast, B-3(mu-Li)(3)H-3(+) (2) is calculated to be a minimum in the planar arrangement. The structural preferences of 1 and 2 are explained from their molecular orbital pattern and char ge distributions.