Conformational stability determination of chloromethyl thiirane from variable temperature FT-IR studies of rare gas solutions, structural parameters, and ab initio calculations

2001 ◽  
Vol 569 (1-3) ◽  
pp. 195-212 ◽  
Author(s):  
J.R Durig ◽  
B.R Drew ◽  
J.A Shoop ◽  
C.J Wurrey
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Variable Temperature ◽  
Structural Parameters ◽  
Conformational Stability ◽  
Rare Gas ◽  
Ir Studies ◽  
Ft Ir ◽  
Rare Gas Solutions

Conformational Stability and Structural Determination of Vinyldichlorosilane by ab initio Calculations

1999 ◽  
Vol 54 (8-9) ◽  
pp. 503-506
Author(s):  
Mohammad A. Qtaitat
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Parameters ◽  
Conformational Stability ◽  
Basis Sets ◽  
Structural Determination

The Conformational stability and barriers of interconversion between the eis and gauche conformers of vinyldichlorosilane, CH2CHSiHCl2 , have been studied using ab initio calculations employing the RHF/3-21G* and RHF/6-31G* basis sets. The eis conformer was found to be more stable than the gauche one by 45 cm-1 (539 J/mol) and 140 cm-1 (1.68 kJ/mol) from the RHF/3-21G* and RHF/6-31G* basis sets, respectively. Additionally, the structural parameters of both rotamers have been calculated. These results are compared with results of related molecules.

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