Charge Transfer Theoretical Study On Conjugated Polymers Of 3D-fanshaped

Fluorescence is one of the most common in photoluminescence phenomenon. It was put forward for the first time about in the 16th century. According to the characteristics of the fluorescence, the scientists have designed and synthesized fluorescent probe. In 1980s, fluorescent probe is an important discovery in the field of chemical sensing technology. The fluorescent probe is widely used in physical chemistry, pharmacology, information science, life science, clinical chemistry and many other areas because of its high sensitivity, good selectivity, the advantages of convenient use and low cost. The fluorescence molecular probe technology combines many advantages. It quickly occupied the central position in the field of modern analysis for a relatively short period of time.At present, there are more and more applied in molecular level the real-time detection of fluorescent probe. Therefore, It has become a worldwide hot topic about the development of the fluorescence molecular probe technology exploring toward quantitative, efficiency and automation direction.In this paper, we selected five kinds of naphthalene-furan molecules for different chain length as the fluorescent probe molecules active material. Systematically analysis the photoinduced charge transfer mechanism, energy transfer mechanism, the coherence of electron and hole and the excited states properties by the quantum chemistry density functional theory and adopt gauss softwares. Through data simulate the electronic absorption spectra, and calculate the energy gap between the highest occupied molecular orbital(HOMO) and lowest for the unoccupied orbital(LUMO) and so on. Through the analysis, We found that as the growth of the chain, the energy gap decreases, the absorption spectrum redshift. At the same time, in order to analysis of the charge transfer process more intuitive and more specific, we also use the three dimensional (3D) real space analysis method visualized the transition density (TD) and charge difference density (CDD). We can draw the density of transition matrix by using two-dimensional (2D) spatial analysis method, researched on the coherence of electronic and hole.Finally, We calculated the molecular aromaticity by using Harmonic oscillator measure of aromaticity (HOMA) method in Multiwfn software.