ISSN:
0192-8651
Keywords:
solvation
;
density functional
;
polarizable continuum model (PCM)
;
reaction profiles
;
hydration energy
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the Cl-+CH3Cl→ClCH3+Cl- reaction and the thermodynamics of the Menschutkin reaction have also been investigated. Finally, the conformational behavior of the 1,2-diazene cis-trans isomerization process in water was examined. Comparisons between the results obtained and the available experimental data and previous theoretical computations have been made. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 290-299, 1998
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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