ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Interaction energies ΔE accompanying the formation of van der Waals (VDW) systems may be estimated by means of the formula ΔE = ΔESCF + BSSE + ED(r-6, r-8, r-10), where BSSE is the basis set superposition error and ED is the dispersion energy in the expanded form. Twenty one stationary points were located on the potential energy surfaces of hydrogen-bonded complexes; of those, 18 were local minima and 3 were saddle points. Thermodynamic characteristics calculated on the basis of molecular constants, quantum chemically generated, were obtained for 12 hydrogen-bonded complexes and for competition equilibria between VDW molecules. The role of the VDW forces in some rate processes and in a prototype of enzyme-substrate interactions is outlined. In connection with enzymic catalysis, the intramolecular discrimination in 1,2-difluorohydrazine, and the stability of hydrogen-bonded complexes in a cation field is discussed.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230128
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