A redox non-innocent ligand controls the life time of a reactive quartet excited state - An MCSCF study of [Ni(H)(OH)]+

Journal of the American Chemical Society

Volumn 131, Issue 35, 2009, Pages 12634-12642

  Dede, Yavuz ^a   Zhang, Xinhao ^b   Schlangen, Maria ^b   Schwarz, Helmut ^b   Baik, Mu Hyun ^a  

^a INDIANA UNIVERSITY   (United States)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATIONIC COMPLEXES; COMPUTATIONAL WORK; COUPLED CLUSTERS; EXPERIMENTAL CONDITIONS; GASPHASE; GROUND-STATE DOUBLET; HIGH SPIN STATE; INTERSYSTEM CROSSING; LIFE-TIMES; LONG LIFETIME; MULTI-STEP; NON-INNOCENT LIGANDS; REACTIVE SPECIES; SINGLE ELECTRON SPIN; SINGLE-COLLISION; SMALL MOLECULES; SPIN DOUBLET STATE; SPIN-ORBIT COUPLING CONSTANTS; THERMAL REACTIONS;

ELECTRIC EXCITATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXCITED STATES; GROUND STATE; LIGANDS; NICKEL; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY;

SPIN DYNAMICS;

CATION; HYDROXYL GROUP; METHANE; NICKEL; OXYGEN;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; ENERGY YIELD; OXIDATION; OXIDATION REDUCTION REACTION; PHYSICAL PHASE; STRUCTURE ANALYSIS; SURFACE PROPERTY;

EID: 69849086306     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja902093f     Document Type: Article

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