To study the chemical reactivity and optical properties of broclozone,density functional theory was used to optimize the ground state geometry,calculate frequency and excited state of the molecule at the B3LYP/6-31+G(d,p)group level using Gaussian09W software.The structural parameters,atomic charge,frontier molecular orbitals,and optical properties of the molecule were obtained.The calculation results showed that the energy difference of the frontier orbitals of broclozone molecule was 0.20684 eV,and the reaction activity of the molecule was relatively active.The reaction positions were mainly distributed on atoms of O5,C6,O7,C9 and C13;The positions of the UV visible absorption spectrum peaks and the infrared absorption peaks matched well with the absorption positions of functional groups in the molecule of broclozone.The calculation results provided a theoretical basis for the study of the chemical and optical properties of broclozone molecules,as well as a theoretical basis and guidance for their synthesis,development,analysis,and pharmacological experiments.
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