Normal coordinate analysis and crystal structure of N,N-dimethyl-N'-(2-chloro-benzoyl)thiourea.
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 P2(1)/c with a=5.6601(13)A, b=10.748(2)A, c=17.778(4)A, beta=94.266(5) degrees , and V=1078.5(4)A(3) with Z=4 for d(calc)=1.495 g/cm(3). 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.
Arslan
Hakan
H
Department of Chemistry, Faculty of Arts & Science, Mersin University, Mezitli-Ciftlikköyü Campus, 33343 Mersin, Turkey. arsahn@mersin.edu.tr
Külcü
Nevzat
N
Flörke
Ulrich
U
D002623:Chemistry Techniques, Analytical / Q000379:methods*; D002713:Chlorine / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D013890:Thiourea / Q000031:analogs & derivatives* / Q000737:chemistry*; D014961:X-Ray Diffraction
C474261:N-benzoylthiourea; D002713:Chlorine; D013890:Thiourea