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.

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