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
Threo N benzoyl 3 phenylisoserine methyl ester was synthesized. Compound 3 was first prepared from benzaldehyde and ethyl chloroacetate by Darzens condensation, then through ammonolysis, hydrolysis, acylation and meth...Threo N benzoyl 3 phenylisoserine methyl ester was synthesized. Compound 3 was first prepared from benzaldehyde and ethyl chloroacetate by Darzens condensation, then through ammonolysis, hydrolysis, acylation and methylation, erythro N benzoyl 3 phenylisoserine methyl ester was obtained. The C 2 configuration inversion of the latter compound affords the title compound in yield of 42%. The compound was characterized by IR, 1H NMR and elemental analysis.展开更多
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
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.
文摘Threo N benzoyl 3 phenylisoserine methyl ester was synthesized. Compound 3 was first prepared from benzaldehyde and ethyl chloroacetate by Darzens condensation, then through ammonolysis, hydrolysis, acylation and methylation, erythro N benzoyl 3 phenylisoserine methyl ester was obtained. The C 2 configuration inversion of the latter compound affords the title compound in yield of 42%. The compound was characterized by IR, 1H NMR and elemental analysis.
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*.
