Unusual noncovalent interaction between the chelated Cu(II) Ion and the π bond in the vitamin b13 complex, cis-diammine(orotato)copper(II) : Theoretical and vibrational spectroscopy studies

Journal of Physical Chemistry B

Volumn 113, Issue 23, 2009, Pages 8158-8169

  Helios, K ^a   Wysokiski R ^a   Zierkiewicz, W ^a   Proniewicz, L M ^b   Michalska, D ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINDING SITES; CARBOXYLIC ACIDS; CATALYSTS; CHELATION; COORDINATION REACTIONS; COPPER; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENZYMES; ETHYLENE; INFRARED SPECTROSCOPY; IONS; MOLECULAR SPECTROSCOPY; NUCLEIC ACIDS; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SULFUR COMPOUNDS; VAN DER WAALS FORCES;

ACTIVE SITE; AROMATIC GROUP; B3LYP CALCULATIONS; BASIS SETS; C-C BONDS; COMPREHENSIVE STUDIES; COPPER COORDINATION; COPPER IONS; CU ATOMS; CU COMPLEXES; DENSITY FUNCTIONAL THEORY METHODS; DFT CALCULATION; DISPERSION ENERGIES; GEOMETRY OPTIMIZATION; INFRARED SPECTRUM; INTENSE BANDS; INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; IR AND RAMAN SPECTRA; ISOTOPE SUBSTITUTION; LONDON DISPERSION ENERGIES; NON-COVALENT INTERACTION; NONCOVALENT; POTENTIAL BINDING SITES; POTENTIAL ENERGY DISTRIBUTION; RAMAN SPECTRUM; STABLE STRUCTURES; SUPRAMOLECULAR SYSTEMS; URACIL DIMERS; VAN DER WAALS CONTACTS; VIBRATIONAL FREQUENCIES; VITAMIN B;

COPPER COMPOUNDS;

EID: 67649324943     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901912v     Document Type: Article

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