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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Bonding trends in M = CH2 systems: Simple orbital interpretation and evidence for double bonds

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Author(s):
de Macedo, Luiz Guilherme M. [1] ; Pyykko, Pekka [1]
Total Authors: 2
Affiliation:
[1] Univ Helsinki, Dept Chem, FIN-00014 Helsinki - Finland
Total Affiliations: 1
Document type: Journal article
Source: Chemical Physics Letters; v. 462, n. 1-3, p. 138-143, SEP 1 2008.
Web of Science Citations: 7
Abstract

M = CH(2) 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 M = CH(2) systems can be understood by a simple pictorial approach, even when spin-orbit effects are present. (c) 2008 Elsevier B. V. All rights reserved. (AU)