Structure and conformational analysis of CFC-113 by density functional theory calculations and FTIR spectroscopy

2007 ◽  
Vol 243 (2) ◽  
pp. 142-147 ◽  
Author(s):  
Karine Le Bris ◽  
Kimberly Strong ◽  
Stella M.L. Melo ◽  
Jason C. Ng
Keyword(s):  
Density Functional Theory ◽  
Conformational Analysis ◽  
Ftir Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Polarity and structure of derivatives of bis(2-phenylethyl)selenophosphinic acid

2017 ◽  
Vol 89 (3) ◽  
pp. 393-401 ◽  
Author(s):  
Yana Vereshchagina ◽  
Rezeda Khanafieva ◽  
Denis Chachkov ◽  
Eleonora Ishmaeva ◽  
Svetlana Malysheva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Conformational Analysis ◽  
Density Functional ◽  
Conformational Equilibrium ◽  
Dipole Moments ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Derivatives Of

AbstractConformational analysis of derivatives of bis(2-phenylethyl)selenophosphinic acid was carried out by the method of dipole moments and density functional theory calculations. The conformations of the examined compounds fit into the overall conformational picture for the PIV compounds: these derivatives exist as conformational equilibrium of non-eclipsed gauche and trans forms with propeller arrangement of the substituents relative to the P=Se bond. We stipulate that the eclipsed cis orientation of substituent may be caused by the formation of H-contact.

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