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.

Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. II. The (CF3)2Se and (CF3Se)2 molecules.

2009 ◽  
Vol 87 (3) ◽  
pp. 507-513 ◽  
Author(s):  
L. E. Fernández ◽  
E. L. Varetti
Keyword(s):  
Experimental Data ◽  
Density Functional ◽  
Force Fields ◽  
Internal Force ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Selenium Compounds ◽  
Definition Of ◽  
Theoretical Results

Force fields and vibrational properties of bis(trifluoromethyl)selenide, (CF3)2Se, and bis(trifluoromethyl)diselenide, (CF3Se)2, were calculated using density functional theory (DFT) techniques. The previously available experimental data and assignments for these molecules were confirmed by the theoretical results. These data were subsequently used in the definition of the corresponding scaled quantum mechanical (SQM) force fields. The obtained internal force constants are compared with results previously published for related selenium compounds.

scholarly journals A Quantum Chemistry Approach to the Force Fields of the Asymmetrical Thionyl Halides FS(O)Cl, CF3S(O)F and CF3S(O)Cl

2011 ◽  
Vol 66 (5) ◽  
pp. 499-504
Author(s):  
Angelina del C. Coronel ◽  
Myriam E. Gargiulo ◽  
Eduardo L. Varetti ◽  
Lis E. Fernández
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Density Functional ◽  
Force Fields ◽  
Internal Force ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Definition Of ◽  
Theoretical Results

The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF3S(O)F and CF3S(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with the theoretical results and revised. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A set of internal force constants was also calculated from such force fields

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
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