Computational study of 1,2,3-triazol-5-ylidenes with p-block element substituents

Abstract

Recently, 1,2,3-triazol-5-ylidenes have received immense amounts of attention due to their unique electronic properties, which made them attractive scaffolds for catalysis and optical materials. Plenty of studies focusing on modification of their structure and electronic properties are ongoing. A density functional theory (DFT) study was performed at the BP86/def2TZVP level to investigate the electronic properties of 4-heterosubstituted 1,2,3-triazol-5-ylidenes. Single-point computations at the PWPB95-D3/def2QZVPP//BP86-D3/def2TZVP level were further conducted to obtain more precise energy predictions. By introducing p-block elements on the wingtip (C4 position), their electronic properties could be easily tuned. And various covalent or non-covalent interaction sites could be introduced in several systems.