Wanjari Pravin J, Singh Tejender, Sofi Firdoos Ahmad, Bharatam Prasad V
Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S., Nagar, Punjab, 160062, India.
J Mol Model. 2021 Feb 17;27(3):87. doi: 10.1007/s00894-021-04707-2.
Guanidinium species are highly basic and hence mostly exist in cationic state. Because these cations carry electron-deficient centers, they can be stabilized with the help of electron-donating ligands like N-heterocyclic carbenes. A few novel guanidinium cationic species stabilized by electron-donating ligands were designed and quantum chemically evaluated. It was shown that strong hydrogen bonds and tautomerism are the important characteristics of these species. Further, the possibility of donor→acceptor coordination interactions in these species have been explored between the electron-donating carbenes and the central guanidinium unit. The results suggest that the title compounds can be considered as ligand-stabilized guanidinium cations similar to the ligand-stabilized N and N centers.
胍类物质具有高碱性，因此大多以阳离子状态存在。由于这些阳离子带有缺电子中心，它们可以借助像N-杂环卡宾这样的给电子配体得以稳定。设计了一些由给电子配体稳定的新型胍阳离子物种，并进行了量子化学评估。结果表明，强氢键和互变异构是这些物种的重要特征。此外，还探索了这些物种中给电子卡宾与中心胍单元之间供体→受体配位相互作用的可能性。结果表明，标题化合物可被视为类似于配体稳定的N和N中心的配体稳定胍阳离子。
