Identifying and explaining the regioselectivity of alkylation of 1,2,4-triazole-3-thiones using NMR, GIAO and DFT methods

Theoretical Investigation of 1H and 13C NMR Spectra of Diethanol Amine Dithiocarbamate RAFT Agent

“…In this study, experimental values of DADC 1 H and 13 C NMR spectra have been compared by examining their theoretical spectroscopic properties. After the DADC structure was minimized with the Gaussian 09W program and the DFT / B3LYP / 6-311G and B3PW91/SDD method, 1 H shift values were calculated according to the GIAO method (Fizer et al 2021;Gancheff and Denis 2015). MS has been taken as reference in the calculations.…”

An efficient microwave‐assisted synthesis of novel quinolone–triazole and conazole–triazole hybrid derivatives as antimicrobial and anticancer agents

“…Studies on drugs and biologically active compounds continue to attract the attention of researchers specializing in the field of heterocyclic chemistry and related scientific areas [4][5][6][7]. Heterocyclic molecules such as 1,2,4-triazoles lack natural analogs, yet research into the 1,2,4-triazole chemistry is quite popular because of the vast number of selective and direct synthetic pathways to these compounds [7][8][9] and the extensive range of derivatization techniques that are readily available [10][11][12][13][14]. The popularity of the 1,2,4-triazole scaffold is primarily due to its high biological activities [15], such as antifungal [15][16][17][18][19], antibacterial [20][21][22], antiviral [23], and anticancer [24], in addition to its chelating [25][26][27] abilities.…”