Conformations of Benzene- and Dibenzo[a,l]pyrene Diol Epoxides Studied by Density Functional Theory:  Ground States, Transition States, Dynamics, and Solvent Effects

2003 ◽  
Vol 16 (5) ◽  
pp. 590-597 ◽  
Author(s):  
Kyung-Bin Cho ◽  
Kristian Dreij ◽  
Bengt Jernström ◽  
Astrid Gräslund
Keyword(s):  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Transition States ◽  
Ground States ◽  
Functional Theory ◽  
Diol Epoxides

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.

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