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Titolo:
A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine
Autore:
Shoeib, T; Rodriquez, CF; Siu, KWM; Hopkinson, AC;
Indirizzi:
York Univ, Dept Chem, Toronto, ON M3J 1P3, Canada York Univ Toronto ON Canada M3J 1P3 ept Chem, Toronto, ON M3J 1P3, Canada York Univ, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada York Univ Toronto ON Canada M3J 1P3 trometry, Toronto, ON M3J 1P3, Canada
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 5, volume: 3, anno: 2001,
pagine: 853 - 861
SICI:
1463-9076(2001)3:5<853:ACOCAS>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL THERMOCHEMISTRY; GAUSSIAN-BASIS SETS; ALPHA-AMINO-ACIDS; GAS-PHASE; PROTON AFFINITIES; MASS-SPECTROMETRY; KINETIC METHOD; BOND-ENERGIES; AB-INITIO; CU+;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
63
Recensione:
Indirizzi per estratti:
Indirizzo: Shoeib, T York Univ, Dept Chem, 4700 Keele St, Toronto, ON M3J 1P3, CanadaYork Univ 4700 Keele St Toronto ON Canada M3J 1P3 3J 1P3, Canada
Citazione:
T. Shoeib et al., "A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine", PHYS CHEM P, 3(5), 2001, pp. 853-861

Abstract

Density functional calculations at B3LYP/DZVP were used to obtain structural information, relative free energies of different isomers and binding energies for the following reaction in the gas phase: M+ + (glycyl)(n)glycine --> M-(glycyl)(n)glycine(+), where M = Ag or Cu and n=0-2. For the complexes with Cu+, optimizations were also performed at B3LYP/6-31++G(d,p) and single-point calculations at MP2(fc)/6-311++G(2df,2p)//B3LYP/DZVP. The calculated binding energies for the Cu+ complexes are all higher than those of thestructurally similar Ag+ ions. These calculated binding energy differencesbecome larger as the size of the ligand increases. For all the Cu+ complexes examined, the coordination number of the copper ion does not exceed two,whereas for the silver complexes tri- and tetracoordinate Ag+ structures are calculated to be at low energy minima. Significant structural and relative free energy differences occur between the lowest energy 'zwitterionic' forms of the M-(glycyl)(n)glycine(+) complexes.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/04/20 alle ore 23:05:33