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 language | English (US) |
|---|---|
| Pages (from-to) | 882-887 |
| Number of pages | 6 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 90 |
| Issue number | 2 |
| DOIs | |
| State | Published - Oct 15 2002 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Fingerprint Dive into the research topics of 'Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L-ascorbic acid'. Together they form a unique fingerprint.
Cite this
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