How to predict conformations accessible to a molecule in solution: Validation of a force field-based prediction of NOE distances by comparison with the experimental data for the series of compounds CH3C[CH2P(BzI)R]3Mo(CO)3 (R = Ph, m-Xyl)

European Journal of Inorganic Chemistry

Volumn , Issue 11, 1998, Pages 1641-1653

  Beyreuther, Stefan ^a   Hunger, Johannes ^a   Cunskis, Sven ^a   Diercks, Tammo ^a   Frick, Axel ^a   Planker, Eckart ^a   Huttner, Gottfried ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Conformational ensembles in solution; MM2* Force field calculations; Modelling NOE contacts; Packing forces; Tripod Molybdenum(CO)3 compounds

Indexed keywords

COBALT COMPOUNDS; CONFORMATIONS; FORECASTING; MOLYBDENUM COMPOUNDS; STATISTICAL METHODS;

BOLTZMANN; CONFORMATIONAL ENSEMBLE; CONFORMATIONAL ENSEMBLE IN SOLUTION; FORCE FIELD CALCULATIONS; FORCE-FIELD APPROACHES; FORCEFIELDS; MM2* FORCE FIELD CALCULATION; MODELING NOE CONTACT; PACKING FORCES; TRIPOD MOLYBDENUM(CO)3 COMPOUND;

MOLECULES;

EID: 0002571641     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-0682(199811)1998:11<1641::AID-EJIC1641>3.0.CO;2-X     Document Type: Article

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