Bonding trends in M<img src="http://www.sciencedirect.com/scidirimg/entities/dbnd" alt="double bond; length as m-dash" title="double bond; length as m-dash" border="0">CH<sub>2</sub> systems: Simple orbital interpretation and evidence for double bonds期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Bonding trends in MCH₂ systems: Simple orbital interpretation and evidence for double bonds

Authors:	Luiz Guilherme M de Macedo Pekka Pyykk

Institution:	^aDepartment of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Helsinki, Finland

Abstract:	MCH₂ systems, where M is a metal from 4th up to 7th period, are studied at DFT level using B3LYP functional and small-core quasirelativistic pseudopotential or fully relativistic four-component methodology. We obtained structural data for 44 elements, M, and our results can be used to infer double-bond lengths for these elements. Our results also suggest that the bonding of these MCH₂ systems can be understood by a simple pictorial approach, even when spin–orbit effects are present.

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