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
A novel Cu (Ⅱ) complex of 1-phenyl-3-methyl-4-acyl-5-pyrazolone was synthesized and crystallogra- phically characterized. The single-crystal structure of the complex reveals that the crystal belongs triclinic, space ...A novel Cu (Ⅱ) complex of 1-phenyl-3-methyl-4-acyl-5-pyrazolone was synthesized and crystallogra- phically characterized. The single-crystal structure of the complex reveals that the crystal belongs triclinic, space group P1 with cell parameters a=0.938 7(4) nm, b=1.124 4(5) nm, c=1.222 3(5) nm, α=99.538(7)°, β=104.049(8)°, γ=113.806(6)°, and Z=2, V=1.093 3(8) nm3. Cu(Ⅱ) ion is coordinated by two 1-phenyl-3-methyl-4-acyl-5-pyrazolone ligands, and one methanol molecule giving a coordination number of five, the coordination polyhedron around Cu(Ⅱ) ion can be described as a square pyramid. Two complex units link to each other through the hydrogen-bonding interactions to form a dimer. Meanwhile, a staircase-like layer structure was built up by offset face-to-face π…π stacking interactions and weak interactions between the dimers.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
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.
文摘A novel Cu (Ⅱ) complex of 1-phenyl-3-methyl-4-acyl-5-pyrazolone was synthesized and crystallogra- phically characterized. The single-crystal structure of the complex reveals that the crystal belongs triclinic, space group P1 with cell parameters a=0.938 7(4) nm, b=1.124 4(5) nm, c=1.222 3(5) nm, α=99.538(7)°, β=104.049(8)°, γ=113.806(6)°, and Z=2, V=1.093 3(8) nm3. Cu(Ⅱ) ion is coordinated by two 1-phenyl-3-methyl-4-acyl-5-pyrazolone ligands, and one methanol molecule giving a coordination number of five, the coordination polyhedron around Cu(Ⅱ) ion can be described as a square pyramid. Two complex units link to each other through the hydrogen-bonding interactions to form a dimer. Meanwhile, a staircase-like layer structure was built up by offset face-to-face π…π stacking interactions and weak interactions between the dimers.
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.
