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π-π Stacking interactions of 3a-Aryl-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-ones, X-Ray and DFT Study
* 1, 2 , 1
1  Institute of Chemistry, Chernyshevsky Saratov State University
2  Institute of Biochemistry and Physiology of Plants and Microorganisms RAS


Compounds containing benzimidazole moiety in solid state often demonstrate the ability to the formation of π-π stacking interactions. In this work, we focused on the investigation of intermolecular hydrogen bonds and parallel displaced (PD) π-π stacking interactions found in the crystals of titled molecules, both crystallize with Z = 2 in the space group P-1. Differences of the π-π stacking interactions parameters depending on the volume of side aromatic substituent in a homologous series, as well as a theoretical estimation of the energy of these interactions using DFT at two different functionals (M06-2X, MPWB95) and three basis sets [6-31G(d), 6-31++G, and 6-31++G(d)] were shown.



Keywords: 3a-Aryl-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-ones, π-π stacking interactions, energy of stacking, molecular modeling