Issue 10, 2021

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
05 Jan 2021
Accepted
03 Feb 2021
First published
04 Feb 2021

New J. Chem., 2021,45, 4802-4809

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

S. Huang, Y. Wang, C. Hu and X. Yan, New J. Chem., 2021, 45, 4802 DOI: 10.1039/D1NJ00050K

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