Density functional calculation of the electronic circular dichroism spectra of the transition metal complexes [M(phen) 3] 2+ (M = Fe, Ru, Os)

Journal of Physical Chemistry A

Volumn 109, Issue 21, 2005, Pages 4836-4846

  Guennic, Boris Le ^a,c   Hieringer, Wolfgang ^b   Görling, Andreas ^b   Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC CIRCULAR DICHROISM; EXCITATION ENERGY; OPTICAL ACTIVITY; ROTATORY STRENGTH;

CORRELATION METHODS; ELECTRIC EXCITATION; ELECTRON ENERGY LEVELS; MOLECULAR DYNAMICS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SPECTRUM ANALYSIS;

COMPLEXATION;

IRON DERIVATIVE; OSMIUM DERIVATIVE; PHENOL DERIVATIVE; RUTHENIUM DERIVATIVE; SOLVENT; TRANSITION ELEMENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CIRCULAR DICHROISM; COMPUTER SIMULATION; CONFORMATION; ELECTRON;

CIRCULAR DICHROISM; COMPUTER SIMULATION; ELECTRONS; IRON COMPOUNDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OSMIUM COMPOUNDS; PHENOLS; RUTHENIUM COMPOUNDS; SOLVENTS; TRANSITION ELEMENTS;

EID: 20544436702     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0444363     Document Type: Article

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