Abstract
Tetra-hetero[8]circulenes were theoretically designed and emerged as good candidates for ambipolar organic semiconductors.
Highlights
In the present work, a series of new tetra-hetero[8]circulenes were theoretically designed in which heteroatoms include O, S, Se and N
Replacing the outside benzene fused-rings by heterocyclic rings such as furan, thiophene. results in planar heteropolycyclic compounds with highly p-conjugated electronic structures which can eventually be used in many important applications
Octathio[8]circulene, named as sun ower, (C16S8) in which all outside fused benzene rings are replaced by eight fused thiophene rings, was for the rst time synthesized in 2006,6 and found as a good p-type organic
Summary
[n]Circulenes, which consist of compounds having two concentric annulene rings, have attracted much attention as an intriguing family of aromatic polycyclic hydrocarbons. Minaev and his coworkers performed a series of theoretical and experimental studies on electronic structure, spectroscopic properties, aromaticity and bonding characteristics of tetraoxa[8] circulenes and its derivatives.. In order to further explore this intriguing class of heteropolycyclic compounds, we performed theoretical studies of structural characteristics, electronic and charge transport properties of tetraoxo[8]circulene 1a and its derivatives in two different series 2a–4a and 1b–4b using DFT-based computational methods. These orbital energy levels are obtained using density functional theory (DFT) with the PW91PW91 functional in conjunction with the 6-31G(d,p) basis set This approach has been shown to be suitable and effective in calculations of the transfer integrals of many organic compounds.. Sutton et al.48b showed that the amount of HF exchange substantially affects the transfer integral in a linear fashion with respect to the fraction of nonlocal HF exchange incorporated in a standard hybrid functional
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