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Titolo:
Structure and energetics of Gd(III) interactions with water and ammonia
Autore:
Glendening, ED; Petillo, PA;
Indirizzi:
Indiana State Univ, Dept Chem, Terre Haute, IN 47809 USA Indiana State Univ Terre Haute IN USA 47809 em, Terre Haute, IN 47809 USA Univ Illinois, Dept Chem, Urbana, IL 61801 USA Univ Illinois Urbana IL USA 61801 linois, Dept Chem, Urbana, IL 61801 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 7, volume: 105, anno: 2001,
pagine: 1489 - 1493
SICI:
1520-6106(20010222)105:7<1489:SAEOGI>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
ENERGY DECOMPOSITION ANALYSIS; BOND-DISSOCIATION ENERGIES; CATION-ETHER COMPLEXES; ALKALI-METAL CATIONS; SET AB-INITIO; GAS-PHASE; MAGNETIC-RESONANCE; MOLECULAR-INTERACTIONS; EQUILIBRIUM STRUCTURES; CONTRAST-MEDIA;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
57
Recensione:
Indirizzi per estratti:
Indirizzo: Glendening, ED Indiana State Univ, Dept Chem, Terre Haute, IN 47809 USA Indiana State Univ Terre Haute IN USA 47809 , IN 47809 USA
Citazione:
E.D. Glendening e P.A. Petillo, "Structure and energetics of Gd(III) interactions with water and ammonia", J PHYS CH B, 105(7), 2001, pp. 1489-1493

Abstract

The geometry, binding energies, and isotropic hyperfine coupling constantsof Gd(III)-ligand interactions in the Gd3+(H2O) and Gd3+(NH3) complexes have been determined by electronic structure methods. Polarized valence double-zeta and triple-zeta basis sets were developed to benchmark the properties of these complexes. Our calculations suggest that a correlated MP2 level calculation and a triple-zeta basis set are essential for quantitative treatments of the Gd(III)-ligand interaction. The combination of the uncorrelated UHF method with a double-zeta basis set is unable to accurately describethe extreme polarization of the ligands in the presence of the trivalent Gd center. Spin polarization of the ligand results in the increase of alpha -electron density on Gd(III).

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Documento generato il 25/09/20 alle ore 21:40:46