Theoretical Study on the Structures,Spectra and Thermodynamic Property of Herbicidal Monosulfuron

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.