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Titolo:
NH-S hydrogen bonding in zinc enzyme model complex with S2N2 binding set studied by normal coordinate analysis of vibrational spectra
Autore:
Shi, XF; Sun, WY; Zhang, L; Li, CD;
Indirizzi:
Nanjing Univ, State Key Lab Coordinat Chem, Inst Coordinat Chem, Nanjing 210093, Peoples R China Nanjing Univ Nanjing Peoples R China 210093 jing 210093, Peoples R China
Titolo Testata:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
fascicolo: 3, volume: 56, anno: 2000,
pagine: 603 - 613
SICI:
1386-1425(20000215)56:3<603:NHBIZE>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
POSITIVE SHIFT; RAMAN-SPECTRA; FERREDOXIN; RUBREDOXIN; RESOLUTION; CLUSTERS; PROTEINS; LIGANDS; ENDOR;
Keywords:
IR spectra; NH-S hydrogen bond; S2N2 binding set; zinc complex; normal coordinate analysis (NCA);
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
31
Recensione:
Indirizzi per estratti:
Indirizzo: Sun, WY Nanjing Univ, State Key Lab Coordinat Chem, Inst Coordinat Chem, Nanjing 210093, Peoples R China Nanjing Univ Nanjing Peoples R China 210093 093, Peoples R China
Citazione:
X.F. Shi et al., "NH-S hydrogen bonding in zinc enzyme model complex with S2N2 binding set studied by normal coordinate analysis of vibrational spectra", SPECT ACT A, 56(3), 2000, pp. 603-613

Abstract

In order to provide theoretical evidence for the existence and effect of NH-S hydrogen bonding in the zinc enzyme model complex [Zn(S-2-C6H4NHCOC6H5)(2)(1 -MeIm)(2)] (1-MeIm = 1-methylimidazole) in addition to the spectroscopic and crystallographic investigations, normal coordinate analysis (NCA) was carried out using a modified Urey-Bradley force held. The vibrational frequencies of the complex with and without the NH-S hydrogen bonding as wellas the corresponding internal coordinates were obtained. The good agreement found between the calculated and observed frequencies in the presence of the NH-S hydrogen bond, supports the reliability of the analysis. The stretching force constant of the NH-S hydrogen bond obtained from the calculation is 0.18 mdyne per Angstrom. The calculation shows that the N-H bond is weakened by formation of the NH-S hydrogen bond. The results are indicative of the existence of the NH-S hydrogen bond in the complex. (C) 2000 ElsevierScience B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 29/10/20 alle ore 12:55:04