Theoretical Study of Electronic Structures and Charge Transport Properties of 9,10‐Bis((E)‐2‐(pyrid‐n‐yl) vinyl) (n=2,3,4) Anthracene

Abstract

Charge carrier mobility is one of the most significant properties for organic semiconductors. In this work, the electronic structures and charge transport properties of 9,10-bis((E)-2-(pyrid-n-yl)vinyl) (n＝2, 3, 4) anthracene (BP2VA, BP3VA and BP4VA) were investigated via the analysis of the molecular geometry, the reorganization energy, the frontier orbital and density of state, as well as the electronic coupling and the charge mobility. The results indicated that the linkage between 9,10-divinyl anthracene unit and pyridine (ortho-, meta-and para-) influenced not only the intra-molecular conformation (i.e., the reorganization energies), but also the intermolecular interaction (i.e., transfer integrals), and finally the charge mobility of the molecules. It is also found that: (1) The calculated charge mobilties of holes are dozens of times higher than those of electrons for the three molecules. (2) The charge mobilities of hole and electron of the three molecules display the trend: μ BP4VA ＞μ BP2VA ＞μ BP3VA , and the hole mobility of BP4VA is as high as ~1 cm 2 /(V•s).

Application of surface-enhanced resonance Raman scattering (SERS) to the study of organic functional materials: electronic structure and charge transfer properties of 9,10-bis((E)-2-(pyridin-4-yl)vinyl)anthracene

“…Likewise, the calculations predict correctly the intensity ratios of such modes, being the 8a [1] mode of anthracene the most intense band of the triad. The calculated spectra also show that the 8a [2] mode ($1477 cm À1 ) of anthracene should be selectively intensied as the densities of charge of the complexes becomes more negative as it is observed when the electrode potential in the experiments becomes more negative. At this point, it is important to note that the calculated SERS spectra resemble the resonance Raman spectra of the isolated species.…”

“…The synthesis of 9,10-bis((E)-2-(pyridin-4-yl)vinyl) anthracene (BP4VA, Scheme 1) was reported for the rst time by Tian and coworkers in 2013. 1 BP4VA is a material with interesting properties such as stimuli-responsive luminescence 1 or semiconducting 2 properties and is a potential candidate for several applications, for example, sensing, detection, display devices, 1 organic solar cells 2,3 or uorescence live cell imaging 4,5 to name a few. All of these properties and applications are controlled by the electronic structure and charge transport availability of the material under consideration.…”