DOI: 10.1063/1.452037. The electrostatic interactions in van der Waals complexes involving aromatic molecules

The electrostatic interactions in van der Waals complexes involving aromatic molecules

10.1063/1.452037

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The minima in the electrostatic energy, for accessible orientations, have been located for the s-tetrazine and benzene dimers and the 1:1 complexes of s-tetrazine with hydrogen chloride, water, acetylene, and benzene, and of benzene with acetylene, anthracene, and perylene. The minima give reasonably successful predictions of the structures of these van der Waals molecules, demonstrating the importance of the electrostatic interactions in these systems. The electrostatic energy was calculated using sets of distributed multipoles obtained from ab initio wave functions of the monomers. This method is contrasted with empirical point charge and central multipole models for the electrostatic energy. It is shown that the simple models for the electrostatic interactions can give qualitatively misleading results for aromatic systems.

Bibliography

Price, S. L., & Stone, A. J. (1987). The electrostatic interactions in van der Waals complexes involving aromatic molecules. The Journal of Chemical Physics, 86(5), 2859â2868.

Authors 2

S. L. Price (first)
A. J. Stone (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:55 a.m.)
Indexed	3 weeks, 3 days ago (Aug. 6, 2025, 9:46 a.m.)
Issued	38 years, 5 months ago (March 1, 1987)
Published	38 years, 5 months ago (March 1, 1987)
Published Print	38 years, 5 months ago (March 1, 1987)

Funders 0

None

BibTeX

@article{Price_1987, title={The electrostatic interactions in van der Waals complexes involving aromatic molecules}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.452037}, DOI={10.1063/1.452037}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Price, S. L. and Stone, A. J.}, year={1987}, month=mar, pages={2859–2868} }

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