Charge transport rate is one of the key parameters determining the performance of organic electronic devices. In this paper, we used density functional theory (DFT) at the M06-2X/6−31+G(d) level to compute the charge transport rates of nine coronene topological structures. The results show that the energy gap of these nine coronene derivatives is in the range 2.90-3.30 eV, falling into the organic semiconductor category. The size of the conjugate ring has a large influence on the charge transport properties. Incorporation of methyl groups on the rigid core of tetrabenzocoronene and hexabenzocoronene is more conducive to the hole transport of the molecule than incorporating methoxyl groups. The derivatisation of a 'long plate-like' coronene with methoxyl groups facilitates both hole and electron transport. This class of molecules can thus be used in the design of ambipolar transport semiconductor materials.

Charge transport rate is one of the key parameters determining the performance of organic electronic devices. Based on density functional theory, exchange-correlation functionals which adequately account for non-covalent interactions, such as M06-2X and wB97XD, should significantly improve the accuracy of charge transport rate calculations for large systems with non-covalent interactions. In this work, the B3LYP hybrid functional, the variant hybrid functional M06-2X, and the long-range-corrected wB97XD functional were used to perform geometry optimizations and charge transport rate calculations on 11 variants of tetrabenzo[ a,d,j,m]coronene, including tetrabenzo[ a,d,j,m]coronene itself and its tetra-substituted and octa-substituted derivatives. Our results indicate that the molecular geometries of these benzocoronene semiconductors are large quasi-planar conjugated π systems, and the incorporation of different substituents significantly affects their frontier molecular orbitals. The hole carrier mobility ( µ+) and electron carrier mobility ( µ−) of the methoxy-substituted derivatives (TBC(OCH3)4 and TBC(OCH3)8) were relatively low. The results of the tetrabenzo[ a,d,j,m]coronene molecules studied were consistent with using the aforementioned M06-2X, wB97XD, and B3LYP methods. We found that the octa-substituted derivatives (TBCF8, TBCCl8, TBC(CH3)8, and TBC(CN)8) could be used as p-type organic semiconductor materials.

Benzoxazine resin exhibits excellent properties and is widely used in many fields. Herein, the synthesis of a novel compound, the bis(2,4-dihydro-2 H-3-(4- N-maleimido)phenyl-1,3-benzoxazinyl)biphenyl (BMIPBB), has been reported, which was synthesized by reacting N-(4-aminophenyl)maleimide (APMI), formaldehyde, and 4,4’-dihydroxybiphenyl. 1,3,5-three(4-(maleimido)phenyl)-1,3,5-triazine (TMIPT) was formed as an intermediate during the reaction. The proton nuclear magnetic resonance (1H-NMR) and Fourier transform-infrared (FTIR) spectroscopy experiments were conducted to determine the structure of BMIPBB. BMIPBB was obtained as a reddish-brown solid in 40.1% yield. The thermal properties of BMIPBB were investigated using differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) techniques. Analysis of the DSC curves revealed that the broad peak representing the release of curing reaction heat appeared in the temperature range of 140–330°C. The peak temperature was 242.59°C and the heat of the reaction was 393.82 J/g, indicating that the rate of the curing reaction was low and the heat of the reaction was high. Analysis of the TGA results revealed that the weight loss rate was 5% at 110°C. The monomer exhibited a significant weight loss in the range of 320–500°C. The compound lost 50% of its weight at a temperature of 427°C.

A novel N, N-(4-amino phenyl maleimide) diglycidyl amine (APMDGA) was synthesized from maleic anhydride, 4-nitroaniline, and epichlorohydrin by a few-step reactions via intermediate products N-(4-nitrophenyl)maleimide and N-(4-aminophenyl)maleimide. The chemical structure of APMDGA is confirmed by 1H-NMR, FT-IR, and EA. The synthesis conditions have also been investigated. The final product APMDGA shows a yellow solid, and the yield is 48.6%.

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