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Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II)
Oliver M D Lutz1, Christoph B Messner1, Thomas S Hofer1
1†Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, ‡Institute of Analytical Chemistry and Radiochemistry, and ⊥General and Inorganic Chemistry Divison, Institute of General, Inorganic and Theoretical Chemistry, Leopold-Franzens University, Innsbruck, Innrain 80-82, 6020 Innsbruck, Austria.
Abstract:
The cis- and trans-bis(glycinato)copper(II) complexes in aqueous solution have been investigated by means of a combined theoretical and experimental approach. The conducted quantum mechanical charge field molecular dynamics (QMCF-MD) studies, being the first quantum mechanical simulations of organometallic complexes by this method, yielded accurate structural details of the investigated isomers as well as novel dynamic data, which has successfully been confirmed and extended by subsequent mid-infrared measurements. The spectroscopic results, critically assessed by adjacent multivariate data analysis, indicate an isomeric stability at ambient conditions, vanishing at elevated temperatures.
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