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The structure optimization and frequency calculation have been carried out at the B3LYP/6-31G* level towards herbicidal monosulfuron using density functional theory.The computed results showed that the intramolecular hydrogen bond N-H…N can stabilize the molecule.IR spectra,Raman spectra and thermodynamic properties under different temperatures were also obtained.The first vertical excited state electronic transition energy was calculated by time-dependent density function theory,and absorption wavelength of the lowest energy excitation was obtained at 339.59 nm,belonging to the near UV.These results provided the basis for studies on compound’s structure-activity relationship.
The structure optimization and frequency calculation have been carried out at the B3LYP / 6-31G * level toward herbicidal monosulfuron using density functional theory. The computed results showed that the intramolecular hydrogen bond NH ... N stabilize the molecule. IR spectra, Raman spectra and thermodynamic properties under different temperatures were also obtained. The first vertical excited state electronic transition energy was calculated by time-dependent density function theory, and absorption wavelength of the lowest energy excitation was obtained at 339.59 nm, belonging to the near UV. the basis for studies on compound’s structure-activity relationship.