当前位置:
X-MOL 学术
›
Mol. Cryst. Liq. Cryst.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Synthesis, X-ray diffraction, Hirshfeld surface analysis, computational chemistry and molecular docking studies of two carbothioamide, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4, 5-dihydro-1H-pyrazole-1-carbothioamide
Molecular Crystals and Liquid Crystals ( IF 0.7 ) Pub Date : 2022-06-22 , DOI: 10.1080/15421406.2022.2090055 Serap Uzun 1
更新日期:2022-06-22
Molecular Crystals and Liquid Crystals ( IF 0.7 ) Pub Date : 2022-06-22 , DOI: 10.1080/15421406.2022.2090055 Serap Uzun 1
Affiliation
Abstract
The target compounds, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (I) and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (II) were synthesized and characterized by XRD, FT-IR and UV-Vis spectroscopies. The intermolecular interactions in the title compounds were examined using Hirshfeld topology analysis. The DFT/B3LYP/6–311G(d,p) method was chosen as the computational method for all theoretical calculations (FMOs, MEP, NLO, FF). Finally, molecular docking studies have also performed to investigate the binding patterns of the title compounds with PDB ID: 1X2J and obtained good insights on the possible interactions.