Preference in formation of three-, five-, and six-membered rings in cyclization of the primary unsaturated radical studied with the hybrid density functional theory method

1999 ◽  
Vol 492 (1-3) ◽  
pp. 285-291 ◽  
Author(s):  
B.S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Hybrid Density Functional Theory ◽  
Theory Method ◽  
Functional Theory ◽  
Hybrid Density Functional

scholarly journals A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes

2003 ◽  
Vol 81 (10) ◽  
pp. 1101-1107 ◽  
Author(s):  
Robert C Mawhinney ◽  
Heidi M Muchall ◽  
Jean Lessard
Keyword(s):  
Density Functional Theory ◽  
Theoretical Analysis ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Hybrid Density Functional Theory ◽  
Anomeric Effect ◽  
Theory Method ◽  
Solvation Model ◽  
Functional Theory ◽  
Hybrid Density Functional

The use of the PBE0 hybrid density functional theory method in conjunction with the COSMO solvation model allowed us to reproduce, both qualitatively and quantitatively, the experimentally observed conformational compositions of 2-substituted and 2,7-disubstituted methylenecyclohexanes. An analysis revealed several different interactions that influence the overall equilibrium. It was found that the endo (general) anomeric effect plays a significant role in the equilibrium and that the "unsaturation effect" possibly comprises two effects.Key words: conformational analysis, methylenecyclohexanes, anomeric effect, unsaturation effect.

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