Normal coordinate analysis and crystal structure of N,N-dimethyl-N′-(2-chloro-benzoyl)thiourea

Article abstract of DOI:10.1016/j.saa.2005.09.016

In the present paper, the crystal structural and vibrational analysis of the N,N-dimethyl-N′-(2-chloro-benzoyl)thiourea molecule is reported. The molecular structure of the title compound was determined by single crystal X-ray diffraction method. The compound crystallizes monoclinic, space group P2₁/c with a = 5.6601(13) A, b = 10.748(2) A, c = 17.778(4) A, β = 94.266(5)°, and V = 1078.5(4) A³ with Z = 4 for d_calc = 1.495 g/cm³. Calculations of the vibrational frequencies have been carried out on the basis of normal coordinate analysis using simple general valence force field in Wilson's GF matrix method with the SPSIM computer program. With the help of this modern technique we were able to complete the assignment of the vibrational spectrum of the title compound.