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 6
Computed B2PLYP-D3BJ/6-311++G** electrostatic potentials on the 0.001 a.u. surface of tetrathiafulvalene. Color ranges, in kcal mol⁻¹, are red, greater than 15.75; yellow, from 0.00 to 15.75; green, from 0.00 to −4.33; blue, more negative than −4.33. The gray dots represent the atoms of TTF.

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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