ISSN:
1573-4951
Keywords:
Molecular mechanics
;
Atomic charge
;
Intermolecular interaction
;
Extended electron distribution
;
Atom-centred charges
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Extended electron distributions (XEDs) have been used to simulate the formation of complexes by intermolecular interaction via: (i) aromatic stacking; and (ii) hydrogen bonding. The results qualitatively reproduce experimental observations. In contrast, atom-centred partial charges fail to reproduce highly hydrogen-bonded systems, but make little difference in cases where interactions are driven largely by van der Waals forces. The dielectric constant used in the Coulombic term has been shown to be significant in defining the type and properties of these interactions when XEDs are employed. Some consideration has been given to solvation and entropy effects.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00124473
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