Structural and spectral studies of N-(4-chloro)benzoyl-N′-2-tolylthiourea

Add time:08/05/2019    Source:sciencedirect.com

The crystal and molecular structure of N-(4-chloro)benzoyl-N′-2-tolylthiourea (C15H13N2OSCl, Mr=304.79) is determined by X-ray diffraction. The crystal structure is monoclinic, space group P21/n with a=3.9898(3), b=22.922(2), c=16.005(2)Å, β=104.367(4)°, V=104.367(4)Å3, Z=4, Dc=1.428g/cm3. The results of extended MO calculations using density functional theory (DFT) with a hybrid B3LYP density functional approximation and FTIR and NMR studies on the title compound are reported. With the basis sets of the 6-311G* quality, the DFT calculated bond parameters, harmonic vibrations and chemical shifts are in a very good agreement with experimental data. The intramolecular and intermolecular hydrogen bonds are discussed. Non-linear optical properties of the molecule are predicted.

We also recommend Trading Suppliers and Manufacturers of 4-chloro-N-[(4-methoxyphenyl)methyl]aniline (cas 104329-18-2). Pls Click Website Link as below: cas 104329-18-2 suppliers

Prev:Synthesis, biological evaluation, and molecular docking studies of N-((1,3-diphenyl-1H-pyrazol-4-yl)methyl)aniline derivatives as novel anticancer agents
Next:Synthesis, characterization and density functional theory investigations of the N,N-diacylaniline derivatives)