ArticleAuthors: Nguyen, Van Ha; Doan, Thanh Dat; Trieu, Thi Nguyet (2019)
A theoretical study on stereo and electronic properties of a series of six 1,2,4-triazole-derived carbenes bearing different N4-substituents, namely isopropyl (1), benzyl (2), phenyl (3), mesityl (4), 2,6-diisopropylphenyl (5) and 1-naphthyl (6), has been carried out. Structures of the six carbenes were first optimized using Gaussian® 16 at B3LYP level. Their molecular geometries and electronic structures of the frontier orbitals were examined. The results suggest the similarity in nature of their HOMOs, which all posses s symmetry with respect to the heterocycle and essentially be the lone electron pair on the Ccarbene. Steric properties of the NHCs was also quantified using percent ...