π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis

Pal, R.; Jelsch, C.; Momma, K.; Grabowsky, S.

doi:10.1107/S2052520622001457

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

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Figure 13
(a, b) Inter-orbital interactions from NBO analysis between two lone pairs of O7 with π*(C1=O2) in dimer1//. (c, d) Inter-orbital interactions from NBO analysis between two lone pairs of O5 with π*(C8=O6) in dimer3. Blue and red represent the opposite signs of the orbitals.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 2| April 2022| Pages 231-246

https://doi.org/10.1107/S2052520622001457

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