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The vapour-phase complex AlF3(HF)2: an ab initio molecular orbital study

✍ Scribed by A. Burkhardt; U. Wedig; G. Scholz; D. Menz

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 332 KB
Volume: 182
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90124-r

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✦ Synopsis

The structure of the complex AIF,( and its inherent bonding have been studied using Hartree-Fock calculations with extended basis sets like DZP and TZ2P. The calculations result in a six-membered cyclic structure for the local mmimum. The six-membered ring is built of two weakly deformed HF molecules and one AI-F bond of the AIF+ Therefore, the complex is best described as an electron-pair donor-acceptor adduct. Corrections for the basis-set-superposition error and thermodynamics were proven to be absolutely necessary.

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