Quantum chemical study in exploring the role of donor → acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations

被引：1

作者：

Wanjari, Pravin J. ^{[1
]}

Singh, Tejender ^{[1
]}

Sofi, Firdoos Ahmad ^{[1
]}

Bharatam, Prasad, V ^{[1
]}

机构：

[1] Natl Inst Pharmaceut Educ & Res NIPER, Dept Med Chem, Sect 67, Sas Nagar 160062, Punjab, India

来源：

JOURNAL OF MOLECULAR MODELING | 2021年 / 27卷 / 03期

关键词：

Electronic structure analysis; Guanidinium cations; Donor-acceptor interactions; Carbene ligands; N-HETEROCYCLIC CARBENES; DIVALENT N(I) CHARACTER; MAIN-GROUP COMPOUNDS; NATURAL ORBITALS; MOLECULAR RECOGNITION; ARTIFICIAL RECEPTORS; DATIVE BONDS; CHEMISTRY; ELEMENTS; VALENCE;

D O I：

10.1007/s00894-021-04707-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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-3(+) centers.

引用

页数：10