Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L-ascorbic acid

Gregory A. Chass, Michelle A. Sahai, Jacqueline M.S. Law, Sandor Lovas, Ödön Farkas, Andras Perczel, Jean Louis Rivail, Imre G. Csizmadia

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Abstract

Electronic and structural properties of diamine-M ascorbate complexes {M(asc) (N-N)} where M is nickel, palladium, or platinum are studied with the use of ab initio molecular orbital methods at different levels of theory. The properties calculated for the platinum complex are compared with the experimental and theoretical values obtained previously and the agreement between them is shown to be good. Total overlap population values show that the ascorbate acts as a chelating ligand where coordination occurs through one carbon and one oxygen atom. We also present a detailed description of the bonding in order to characterize the intramolecular interactions in the M complexes.

Original languageEnglish (US)
Pages (from-to)882-887
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume90
Issue number2
DOIs
StatePublished - Oct 15 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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    Chass, G. A., Sahai, M. A., Law, J. M. S., Lovas, S., Farkas, Ö., Perczel, A., Rivail, J. L., & Csizmadia, I. G. (2002). Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L-ascorbic acid. International Journal of Quantum Chemistry, 90(2), 882-887. https://doi.org/10.1002/qua.950