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

Antonijević, I.S.; Malenov, D.P.; Hall, M.B.; Zarić, S.D.

doi:10.1107/S2052520618015494

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 7
Potential energy curves for TTF–TTF stacking for model systems Y, ₂X and ₁X (Fig. 4

) calculated at B2PLYP-D3BJ/6-311++G** level. The curves were obtained by changing the normal distances (R) for a series of offsets (r) and present the energies of the strongest interaction for each offset.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 75| Part 1| February 2019| Pages 1-7

https://doi.org/10.1107/S2052520618015494

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