Charge Transfer Theoretical Study On Some Novel Aryl-Substituted BODIPY Dyes

In recent years,molecular fluorescent probe to obtain rapid development of fluorescent probes is refers to under the excitation of certain wavelengths of light to fluorescent substances as indicator,make its produce fluorescence by detection of fluorescence quantitative or qualitative analysis of the tested material.Molecular fluorescent probe with high sensitivity,the dynamic response of the very long time,good selectivity,convenient use,low cost,without pretreatment,is not affected by external electromagnetic fields,and the advantages of light over a long distance,is widely applied in physics,chemistry,biochemistry,medicine and other fields.In this paper,the new type of Aryl-Substituted Boron-Dipyrromethene Dyesaryl were selected as the research objects,and these aryl groups were-N(CH3)2,-NO2,-NH2,-CN,-CH3 and-CHO.Quantum mechanics,density functional theory,Gaussian 09 software is used to optimize and calculate the properties of excited states.Based on the results of the ground state optimization,the dihedral Angle of the numerator is calculated.According to the calculated molecular excited state data,the energy level gap between the highest occupied orbital(HOMO)and the lowest end-occupied orbital(LUMO)was calculated,and the absorption spectrum was drawn.In addition,we further analyze the transition dipole moment of the molecule.In order to more intuitive analysis of the new type of Aryl-Substituted Boron-Dipyrromethene Dyesaryl molecular charge transfer situation,we adopt the three-dimensional solid space analysis method for molecular transition density figure difference(TD)and charge density figure(CDD).