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The stability of η2-H2 borane complexes -a theoretical investigation.
- Source :
- Dalton Transactions: An International Journal of Inorganic Chemistry; 2014, Vol. 43 Issue 36, p13571-13577, 7p
- Publication Year :
- 2014
-
Abstract
- Non-metallic η²-H<subscript>2</subscript> complexes are extremely rare; moreover in the case of boranes (with the exception of the BH5 molecule) the existence of such structures was only indicated by computational studies. In a recent paper we have demonstrated that external electron donor groups can stabilize the η²-H<subscript>2</subscript> complexes, similar to the backdonation in the case of transition metals. In this paper we present evidence of a new stabilizing effect: electron donation from the B-R bonds to the H<subscript>2</subscript> σ* orbital. The stability and electronic structure of several mono-, di-, and trisubstituted borane-H<subscript>2</subscript> complexes were investigated by ab initio calculations. SiR<subscript>3</subscript> groups were found to facilitate the σ(B-R)σ*(H-H) interaction, increasing the stability of the η² complexes. Furthermore in the case of tris(trimethyl)silylborane, the exceptional stability of a novel neutral pentavalent borane structure is shown. [ABSTRACT FROM AUTHOR]
- Subjects :
- HYDROGEN
BORANES
METAL complexes
CHEMICAL stability
ELECTRON donors
CRYSTAL structure
Subjects
Details
- Language :
- English
- ISSN :
- 14779226
- Volume :
- 43
- Issue :
- 36
- Database :
- Complementary Index
- Journal :
- Dalton Transactions: An International Journal of Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 100112836
- Full Text :
- https://doi.org/10.1039/c4dt00019f