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 |
|---|---|
| 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 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
Cite this
Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L-ascorbic acid. / Chass, Gregory A.; Sahai, Michelle A.; Law, Jacqueline M S; Lovas, Sándor; Farkas, Ödön; Perczel, Andras; Rivail, Jean Louis; Csizmadia, Imre G.
In: International Journal of Quantum Chemistry, Vol. 90, No. 2, 15.10.2002, p. 882-887.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L-ascorbic acid
AU - Chass, Gregory A.
AU - Sahai, Michelle A.
AU - Law, Jacqueline M S
AU - Lovas, Sándor
AU - Farkas, Ödön
AU - Perczel, Andras
AU - Rivail, Jean Louis
AU - Csizmadia, Imre G.
PY - 2002/10/15
Y1 - 2002/10/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0037108064&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037108064&partnerID=8YFLogxK
U2 - 10.1002/qua.950
DO - 10.1002/qua.950
M3 - Article
AN - SCOPUS:0037108064
VL - 90
SP - 882
EP - 887
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 2
ER -