Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1′-(buta-1,3-diyne-1,4-di­yl)bis­(cyclo­hexan-1-ol)

Tirkasheva, S.I.; Ziyadullaev, O.E.; Eshimbetov, A.G.; Ibragimov, B.T.; Ashurov, J.M.

doi:10.1107/S2056989023004772

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 5
Hirshfeld surfaces of molecules A and B plotted over electrostatic potential in the range −0.05 to 0.05 a.u. using the B3LYP/6–311 G(d,p) basis set at the Hartree–Fock level of theory. Blue and red regions indicate positive and negative potentials, respectively.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 79| Part 7| July 2023| Pages 605-609

https://doi.org/10.1107/S2056989023004772

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