Orientational control of electronic coupling in mixed-valence, binuclear ruthenium(II)-bis(2,2′:6′,2″-terpyridine) complexes

Journal of the American Chemical Society

Volumn 126, Issue 42, 2004, Pages 13630-13631

  Benniston, Andrew C ^a   Harriman, Anthony ^a   Li, Peiyi ^a   Sams, Craig A ^a   Ward, Michael D ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

PYRIDINE DERIVATIVE; RUTHENIUM COMPLEX;

ARTICLE; CHEMICAL REACTION; CYCLIC POTENTIOMETRY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; OXIDATION KINETICS; PHASE TRANSITION; REACTION ANALYSIS;

EID: 6444240047     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0451968     Document Type: Article

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26. Molecular dynamics and geometry optimizations were carried out using Insight II. Partial charges were assigned using the ESFF force field. Optimized geometries were obtained using the Newton method, and molecular dynamics simulations were run up to 200 ps with a step function of 1 fs. Calculations were made in a solvent box using periodic boundary conditions and included the counterions.