Interactions between Aromatic Systems: Dimers of Benzene and s-Tetrazine

Document Type

Article

Journal/Book Title

The Journal of Physical Chemistry

Publication Date

4-1984

Publisher

American Chemical Society

Volume

88

Abstract

A theoretical technique in which dispersion effects, calculated via long-range perturbation theory, are added to ab initio Hartree-Fock calculations is applied to a study of homogeneous and mixed dimers of benzene and s-tetrazine. The most stable geometry of benzene dimer is found to be of perpendicular or "T-shaped" type. Two stable structures are identified for tetrazine dimer; a coplanar side-by-side arrangement and a perpendicular one. The most stable mixed dimer of benzene with tetrazine contains a stacked parallel arrangement of the two molecules. All results are in good agreement with experimental observation of gas-phase dimers and crystal structures. It is shown that many of the results can be predicted on the basis of electrostatic effects involving quadrupole-quadrupole interactions.

Comments

Originally published in The Journal of Physical Chemistry by the American Chemical Society . Publisher’s PDF available through remote link. DOI: 10.1021/j150653a013

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