Towards viable and stable tin(0) compounds (“stannylones”): a computational chemistry approach.

Project Details

Description

Chemistry can be defined as the science of substances and the transformations that occur between them during chemical reactions, and is thus often concerned with the synthesis of new compounds sometimes containing elements in new unprecedented modes of bonding. One recent set of examples is that of compounds containing an element from the carbon group (Group 14) in a formal oxidation state of 0. The dominating Lewis structure for these compounds should correspond to the group 14 atom retaining its four valence electrons as two lone pairs, denoted as an ylidone structure, coordinated with two donor ligands in a donor-acceptor interaction, giving rise to a bent geometry. Initial studies, both theoretical and experimental, have focused until now on these types of molecules containing the lighter group 14 elements, C, Si and Ge; the only compound with a Sn atom in the oxidation state 0 (a compound termed “stannylone”) known until now was recently reported by Fischer and co-workers. In this theoretical chemistry project, a number of properties will be evaluated computationally in order to determine the ylidone character of a number of newly proposed “stannylones”. This analysis involves computing geometrical parameters, valence bond structure weights, maximum probability domains and density functional theory based reactivity indices. This analysis should produce definitive conclusions regarding the most appropriate Sn(0) compounds that can be targeted for synthesis.
AcronymFWOTM764
StatusFinished
Effective start/end date1/01/1531/12/15

Flemish discipline codes

  • Chemical sciences

Keywords

  • Chemistry