Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations.

abstract

• Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C2 axis. The most frequent geometry has the strongest TTF-TTF stacking interaction, with CCSD(T)/CBS energy of -9.96kcalmol-1. All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.

authors

• Hall, Michael

published proceedings

• Acta Crystallogr B Struct Sci Cryst Eng Mater

author list (cited authors)

• Antonijevi, I. S., Malenov, D. P., Hall, M. B., & Zari, S. D.

citation count

• 6

complete list of authors

• Antonijević, Ivana S||Malenov, Dušan P||Hall, Michael B||Zarić, Snežana D

publication date

• February 2019

publisher

• International Union of Crystallography (IUCr)  Publisher

published in

• n2052-5192ISSN  Journal

keywords

• Cambridge Structural Database
• Ccsd(t)/cbs
• Interaction Energies
• Stacking
• Tetrathiafulvalene

Digital Object Identifier (DOI)

• 10.1107/S2052520618015494

start page

• 1

end page

• 7

volume

• 75

issue

• Pt 1

URL

• http://dx.doi.org/10.1107/s2052520618015494