Computational investigations of click-derived 1,2,3-triazoles as keystone ligands for complexation with transition metals: a review

Abstract

In recent years, metal complexes of organo 1,2,3-triazole click-derived ligands have attracted significant attention as catalysts in many chemical transformations and also as biological and pharmaceutical active agents. Regarding the important applications of these metal-organo 1,2,3-triazole-based complexes, in this review, we focused on the recently reported investigations of the structural, electronic, and spectroscopic aspects of the complexation process in transition metal complexes of 1,2,3-triazole-based click ligands. In line with this, the coordination properties of these triazole-based click ligands with transition metals were studied via several quantum chemistry calculations. Moreover, considering the complexation process, we have presented comparative discussions between the computational results and the available experimental data.

The role of substituted pyridine Schiff bases as ancillary ligands in the optical properties of a new series of fac-rhenium(i) tricarbonyl complexes: a theoretical view

“…Table 2 shows the isosurfaces of the molecular orbitals and the electron density differences maps for these rst series (R1 to R4), respectively, where the calculated transitions showed that the compositions of the excitation associated with the LLCT (p / p* corresponding to PSB ancillary ligand, Scheme 1) and d / p* transitions involved the metals and PSB (Table 1). [101][102][103] The most important orbitals involved in electronic transitions are qualitatively represented in Fig. S2 to S5 in the ESI.…”

Cu(I)-Catalyzed Click Chemistry in Glycoscience and Their Diverse Applications

“…The click approach using thermodynamically tested CuAAC exhibits exclusive characteristics (e.g., better tolerance for many functional entities and pH fluctuations, facile and milder reaction settings, and compatibility with diverse solvents along with water). These preferred traits make CuAAC a powerful tool for designing, developing, and reshaping complex organic entities of biological relevance. − …”

“…A number of seminal reviews and two important reference books dealing with click chemistry have appeared in the literature, − ...…”

An Overview on the Performance of 1,2,3-Triazole Derivatives as Corrosion Inhibitors for Metal Surfaces

“…The triazole derivatives obtained through this type of reaction (click chemistry) have been considered as alternative compounds to amides due to their stability under a wide range of conditions, including resistance to hydrolysis, oxidation, and reduction, conditions to which the amide bond is sensitive. These features increase their applications [ 53 ] and several 1,2,3-triazole derivatives also exhibit biological activity [ 54 , 55 , 56 , 57 , 58 ].…”