The crystal structure of N-benzoyl-N’-4-methylphenylthiourea（BMPT）was determined by x-ray diffraction with erystallographic data as p21/c,a=12.948（8）*!,b=5.398（3）*!,c=19.790（12）*!,β=80.923（7）O,V=1365.9（14...The crystal structure of N-benzoyl-N’-4-methylphenylthiourea（BMPT）was determined by x-ray diffraction with erystallographic data as p21/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*.展开更多
The nonlinear optical properties of a series of compounds of 1-benzoyl-3-substituted phenyl thiourea derivatives were theoreticaly studied.On the basis given above,their nonlinear optical properties were investigated....The nonlinear optical properties of a series of compounds of 1-benzoyl-3-substituted phenyl thiourea derivatives were theoreticaly studied.On the basis given above,their nonlinear optical properties were investigated.We speculate that these compounds have applied potentials as nonlinear optical materials.展开更多
文摘The crystal structure of N-benzoyl-N’-4-methylphenylthiourea（BMPT）was determined by x-ray diffraction with erystallographic data as p21/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*.
文摘The nonlinear optical properties of a series of compounds of 1-benzoyl-3-substituted phenyl thiourea derivatives were theoreticaly studied.On the basis given above,their nonlinear optical properties were investigated.We speculate that these compounds have applied potentials as nonlinear optical materials.
