| For the past few years,organoboron compounds are widely studied,in the nonlinear optics,the anion sensing,organic light-emitting diodes and two-photon absorption is widely used.Boron atoms have empty 2P orbital,introduce it in organic conjugated system,the effect of the lowest empty orbital bring unique optoelectronic properties,in the further development of photoelectric materials has important value in the field of science.In this paper,we selected four kinds of organoboron compounds,organoboron compounds 1-3 with phenyl,4-tert-butylphenyl and diphenylaminophenyl groups attached to(FMes)2B through B–C bonds,respectively.The compound 4 with diphenylaminophenyl groups attached to(Mes)2B through B–C bonds in Vacuum、Hexane、Toluene、THF、 CH3 CN were theoretically studied by using DFT with B3 LYP functional and 6-31G(d)basis set.The charge difference density(CDD)is visualized the character of intramolecular charge transfer of compounds 1-4 in 3D cube with large oscillator strength.Based on the analysis of the results of the excited state,the influence of solvent polarity on absorption spectra is not obvious,from the absorption spectrum of compounds 1-4 in the same solvent it can be seen that the absorption peak of compound 3 are significantly redshifted from compound 2 because the compound 3 has a stronger donor,the absorption peak of compound 3 are significantly redshifted from compound 4 because the compound 3 has a stronger receptor,so(FMes)2B has a stronger receptor than(Mes)2B.Some of the calculated date differ significantly from the experimental data,we have a transformation solvent model(IEFPCM model)、calculation method、adjust and then reoptimize the molecular geometry,the results were further increased.No specific reason has been found,it is possible that the special structure of organoboron compounds cause theoretical simulations to fail. |
