ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The self-consistent reaction field scheme for taking into account solvent effects was implemented in the density functional deMon program. Both the electrostatic and the dispersion contributions of solute-solvent interactions were included in the developed procedure. Test calculations were performed with systems in which the dipole moments assume zero values (trans rotamers). Results for the geometrical structure and conformational equilibrium of 1,2-dichloroethane and glyoxal systems in different media are in agreement with available experimental data and previous theoretical studies. © 1997 John Wiley & Sons, Inc.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
