Surface area and microporosity of pillared rectorite catalysts from a hybrid density functional theory method

2003 ◽  
Vol 57 (3) ◽  
pp. 291-296 ◽  
Author(s):  
James P. Olivier ◽  
Mario L. Occelli
Keyword(s):  
Density Functional Theory ◽  
Surface Area ◽  
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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