Hybrid density functional theory method study of the lowest potential energy surface for the O(3P)+HCl(χ1Σ+)↦OH(χ2Π)+Cl(2P) reaction

1998 ◽  
Vol 434 (1-3) ◽  
pp. 135-137 ◽  
Author(s):  
Branko S Jursic
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
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.

THE H2NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Hybrid Methods ◽  
Transition States ◽  
Basis Set ◽  
Functional Theory ◽  
High Level

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

The Variediene-Forming Carbocation Cyclization/Rearrangement Cascade

2017 ◽  
Vol 70 (4) ◽  
pp. 362 ◽  
Author(s):  
Young J. Hong ◽  
Dean J. Tantillo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Functional Theory ◽  
Density Functional Theory Computations

An energetically viable (on the basis of results from density functional theory computations) pathway to the diterpene variediene is described. Only one of the three secondary carbocations along this pathway is predicted to be a minimum on the potential energy surface.

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