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

Proceedings

Yegorova, Alevtina¹  Grinev, Vyacheslav² 

[1] Institute of Biochemistry and Physiology of Plants and Microorganisms RAS, Prospekt Entuziastov, 13, Saratov 410049, Russia;Institute of Chemistry, Chernyshevsky Saratov State University, Ulitsa Astrakhanskaya, 83, ‎Saratov 410012, Russia

关键词: 3a-aryl-2;    3;    3a;    4-tetrahydro-1H-benzo[d]-pyrrolo[1;    2-a]imidazol-1-ones;    stacking interactions;    hydrogen bonds;    DFT calculations;    energy of the stacking interactions;   

DOI  :  10.3390/IECC_2018-05255

学科分类：社会科学、人文和艺术（综合）

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY