Prediction of non-transition-metal hydrogen complexes

✍ Scribed by Cleanthes A. Nicolaides; Emmanuel D. Simandiras

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 599 KB
• Volume: 196
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85956-b

✦ Synopsis

Guided by a model of binding between light metals that carry an effective charge and Hz, which involves electron deficient bonds, polarization of the strong H2 o bond and weak back-bonding of low-lying metal atom vacant orbitals with the H2 0' orbital, we have examined the stability of a number of novel Hz-containing compounds via extensive geometry optimization and vibrational frequency calculations at the MP2 level. The computed results demonstrate that F2MgH2 and FsAIHz and corresponding metal cations bind Hz in molecular form, albeit extremely weakly in the case of the neutrals. On the other hand we found that whereas Be2H:+ is stable, M&H:+ and AI,H:+ are unstable, while B2H4 *+ is a classical dihydride.