Stacking of triphenylene: characterization of the potential energy surface

The interaction potential energy of triphenylene dimer has been calculated with Møller–Plesset second-order perturbation theory for various geometrical configurations. Different types of geometrical perturbations such as rotation, displacements and their combinations are studied in terms of their ef...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2010-10, Vol.127 (3), p.133-139
Main Author: Yurtsever, Ersin
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
Regular Article
Theoretical and Computational Chemistry
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Summary:The interaction potential energy of triphenylene dimer has been calculated with Møller–Plesset second-order perturbation theory for various geometrical configurations. Different types of geometrical perturbations such as rotation, displacements and their combinations are studied in terms of their effects on the stability of the dimer. Minimum energy conformers for face to face, rotated, parallel displaced and T-shape structures are obtained. For the unsubstituted triphenylene, the 35° rotation of one of the monomers results in the global minimum. However, the dimer is still very flexible in terms of displacements. A helical structure seems to be the most stable form for the trimer. For large stacked clusters, the two body forces dominate the interactions while at small monomer–monomer separation, three body terms behave like z −9 where z is the vertical distance between two adjacent monomers.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-009-0661-6