Extended electron distributions applied to the molecular mechanics of some intermolecular interactions. II. Organic complexes
- 1 October 1996
- journal article
- research article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 10 (5) , 417-426
- https://doi.org/10.1007/bf00124473
Abstract
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.Keywords
This publication has 7 references indexed in Scilit:
- Reversible Encapsulation of Disc-Shaped Guests by a Synthetic, Self-Assembled HostScience, 1996
- Synthetic molecules that fold into a pleated secondary structure in solutionNature, 1995
- Extended electron distributions applied to the molecular mechanics of some intermolecular interactionsJournal of Computer-Aided Molecular Design, 1994
- A Synthetic Cavity Assembles Through Self‐Complementary Hydrogen BondsAngewandte Chemie International Edition in English, 1993
- The cost of conformational order: entropy changes in molecular associationsJournal of the American Chemical Society, 1992
- Toward the semiquantitative estimation of binding constants. Guides for peptide-peptide binding in aqueous solutionJournal of the American Chemical Society, 1991
- The nature of .pi.-.pi. interactionsJournal of the American Chemical Society, 1990