Crystal structure, Hirshfeld surface and inter­molecular inter­action energy analysis of the halogen-bonded 1:1 cocrystal 1-bromo-3,5-di­nitro­benzene–N,N-di­methyl­pyridin-4-amine

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

IUCr IT WDC

view article

Figure 8
Molecular electrostatic potential for BDNB and IDNB shown in kJ mol⁻¹ calculated with Spartan '20 (Wavefunction, 2020

) using density functional theory at the B3LYP-D3/6–311+G** level.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Open

access

Follow Acta Cryst. E

Search IUCr Journals		doi		Advanced search
Author		volume	page