The enthalpy change of formation reaction of the \%N\%\|phenyl\|\%N\%\+′\|(1,2,3\|thiadiazol\|5\|yl)urea has been determined by a microcalorimeter, using 5\|amino\|1,2,3\|thiadiazole and phenylisocyanate as starting ...The enthalpy change of formation reaction of the \%N\%\|phenyl\|\%N\%\+′\|(1,2,3\|thiadiazol\|5\|yl)urea has been determined by a microcalorimeter, using 5\|amino\|1,2,3\|thiadiazole and phenylisocyanate as starting materials in the solvent of THF. The reaction temperature was kept at 25 ℃. On the basis of experimental and calculated results, the enthalpy change is Δ\-r\%H\%\+\{o-\}\-m=(-142.304±0.390) kJ·mol\+\{-1\}; the reaction order is \%n\%=1/2; the rate constant \%k\%=1.357 9×10\+\{-4\} s\+\{-1\} and the activation free\|energy is Δ\%G\%\+\{o-\}\-m=95.098 \{kJ·mol\+\{-1\}\}. The result indicates that the title reaction takes place easily at room temperature.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 enthalpy change of formation reaction of the \%N\%\|phenyl\|\%N\%\+′\|(1,2,3\|thiadiazol\|5\|yl)urea has been determined by a microcalorimeter, using 5\|amino\|1,2,3\|thiadiazole and phenylisocyanate as starting materials in the solvent of THF. The reaction temperature was kept at 25 ℃. On the basis of experimental and calculated results, the enthalpy change is Δ\-r\%H\%\+\{o-\}\-m=(-142.304±0.390) kJ·mol\+\{-1\}; the reaction order is \%n\%=1/2; the rate constant \%k\%=1.357 9×10\+\{-4\} s\+\{-1\} and the activation free\|energy is Δ\%G\%\+\{o-\}\-m=95.098 \{kJ·mol\+\{-1\}\}. The result indicates that the title reaction takes place easily at room temperature.
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*.
