Conformational analyses of the isomers of the [Co{(±)pm}n(en)₃₋n]³⁺ systems: a reinvestigation (en=ethane-1,2-diamine; pn=propane-1,2-diamine; n=0—3)

Atkinson, Ian M., Keene, F. Richard, and Searle, Graeme H. (1990) Conformational analyses of the isomers of the [Co{(±)pm}n(en)₃₋n]³⁺ systems: a reinvestigation (en=ethane-1,2-diamine; pn=propane-1,2-diamine; n=0—3). Journal of Molecular Structure, 240. pp. 313-329.

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Abstract

A molecular mechanics study of the isomers of [Co(pn)n(en)₃₋n]³⁺ (n=0-3) is reported. The MM2 force field has been parameterized for cobalt(III) amine complexes and the complete set of stereoisomers of the title complexes has been modelled. Detailed structural and thermodynamic comparisons are made with previous calculations on these systems and with experimental data. Structural details were satisfactorily modelled by MM2, and the correspondence between the calculated isomer ratios and those observed experimentally is excellent. The significance of statistical factors in thermodynamic comparisons of this type is discussed.

Item ID: 22756
Item Type: Article (Refereed Research - C1)
ISSN: 1872-8014
Date Deposited: 10 Aug 2012 06:03
FoR Codes: 03 CHEMICAL SCIENCES > 0302 Inorganic Chemistry > 030207 Transition Metal Chemistry @ 100%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970103 Expanding Knowledge in the Chemical Sciences @ 100%
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