Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

2004 ◽  
Vol 339 (5) ◽  
pp. 937-948 ◽  
Author(s):  
Lars Hemmingsen ◽  
Daniel E. Madsen ◽  
Anders L. Esbensen ◽  
Lars Olsen ◽  
Søren B. Engelsen
Keyword(s):  
Force Fields ◽  
Mechanical Force ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Mechanical Force Fields

Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules

2006 ◽  
Vol 84 (12) ◽  
pp. 1626-1631 ◽  
Author(s):  
L E Fernández ◽  
E L Varetti
Keyword(s):  
Density Functional ◽  
Force Fields ◽  
Chemical Species ◽  
Mechanical Force ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Definition Of ◽  
Theoretical Results ◽  
Mechanical Force Fields

Force fields and vibrational properties were calculated for the trifluoromethyl selenium derivatives, CF3SeCN and CF3SeCH3, by means of density functional theory (DFT) techniques. The existing experimental data and assignments for these molecules were confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanical force fields for such chemical species. The obtained force constants are compared with results previously published for similar compounds.Key words: trifluoromethyl selenium, force constants, structure, DFT calculation.

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