Zhou Wei-qun, Lu Lu-de, Yang Xu-ji
2004
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Journal
Chemical Research and Application
Abstract
The crystal structure of N-benzoyl-N’-4-methylphenylthiourea(BMPT)was determined by x-ray diffraction with erystallographic data as p2_1/c,a=12.948(8)*!,b=5.398(3)*!,c=19.790(12)*!,β=80.923(7)~O,V=1365.9(14)*!~3,Z=4.The intromolecular hydrogen bond of N-benzoyl-N’-(4-methyl)phenylthiourea was discussed.The results of the extended MO calculations using density functional theory(DFT)with a hybrid B3LYP density functional were qualitatively supported by experimental X-ray diffraction stueies on the title compound at the level of 6-311G~*.