Interactions of the "piano-stool" [ruthenium(II) (η6-arene)(en)Cl]+ complexes with water and nucleobases; ab initio and DFT study

Journal of Computational Chemistry

Volumn 30, Issue 12, 2009, Pages 1758-1770

  Futera, Zdenêk ^a   Klenko, Julia ^a   Ŝponer, Judit E ^b   Ŝponer, Jir̂í ^b   Burda, Jaroslav V ^a  

^a CHARLES UNIVERSITY   (Czech Republic)

^b INSTITUTE OF BIOPHYSICS   (Czech Republic)

Author keywords

DFT calculations; Piano stool Ruthenium complexes; Rate constants; Thermodynamic parameters

Indexed keywords

AB INITIO AND DFT; ANTICANCER DRUG; AQUA LIGANDS; AQUATION; CHLORO LIGANDS; CIS-PLATIN; COMPUTATIONAL QUANTUM CHEMISTRY; DFT AND AB INITIO; DFT CALCULATIONS; ETHYLENE DIAMINE; EXCHANGE REACTION; LOCAL MINIMUMS; NUCLEOBASES; PIANO STOOL; PIANO-STOOL RUTHENIUM COMPLEXES; REACTION COURSE; RUTHENIUM COMPLEXES; SINGLE POINT; THERMODYNAMIC PARAMETER; THERMODYNAMIC PARAMETERS; TWO-STEP MECHANISMS; WATER EXCHANGE REACTIONS;

CHEMICAL REACTIONS; LIGANDS; PLATINUM COMPOUNDS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; RUTHENIUM; RUTHENIUM COMPOUNDS; SULFUR COMPOUNDS; THERMODYNAMICS;

RATE CONSTANTS;

ADENINE; ANTINEOPLASTIC AGENT; CYTOSINE; ETHYLENEDIAMINE; ETHYLENEDIAMINE DERIVATIVE; GUANINE; PURINE DERIVATIVE; PYRIMIDINONE DERIVATIVE; RUTHENIUM; THYMINE; URACIL; WATER;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; QUANTUM THEORY; THERMODYNAMICS;

ADENINE; ANTINEOPLASTIC AGENTS; BINDING SITES; CYTOSINE; ETHYLENEDIAMINES; GUANINE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PURINES; PYRIMIDINONES; QUANTUM THEORY; RUTHENIUM; THERMODYNAMICS; THYMINE; URACIL; WATER;

EID: 68549083419     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21179     Document Type: Article

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