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Nonempirical analysis of unusual chemical bonds. II. AlH2BH4 and AlH2C3H5 (1981)

Barone, Vincenzo ; Lelj, Francesco ; Russo, Nino

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 19 (1981), S. 1197-1201

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Ab initio computations have been performed on the compounds AlH2BH4 and AlH2C3H5 in order to achieve a better understanding of the peculiar characteristics of the metal to ligand bond. Our results suggest a bidentate coordination for the tetrahydroborate complex and an η3 coordination for the allyl complex. Due to the nonrigidity of the BH4- and allyl complexes, possible interconversion paths between different coordination modes have also been analyzed.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560190632

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