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

Research output: Contribution to journalArticle

1 Citation (Scopus)

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
Pages (from-to)882-887
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume90
Issue number2
DOIs
Publication statusPublished - Oct 15 2002

Keywords

  • Bonding
  • Cisplatinum
  • Metallic ascorbate complex
  • Platinum II complex
  • Total overlap population

ASJC Scopus subject areas

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

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