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In this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum and static dipole polarizablity of a newly proposed boron-based planar aromatic compound borozene (B12H6). For the purpose, we use the semiempirical INDO model Hamiltonian, accompanied by large-scale correlation calculations using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach. We present detailed predictions about the energetics, polarization properties, and the nature of many-particle states contributing to various peaks in the linear absorption spectrum. Our results can be used to characterize this material in future optical absorption experiments. We also argue that one can deduce the aromaticity of the cluster from the optical absorption and static polarizability results.

Metal phthalocyanines are considered to be prominent candidates for designing organic semiconductors. However, enhancing n‐type characteristics and air stability in these compounds have been the major challenges. Earlier studies on zinc phthalocyanines (ZnPc) reported enhancement in electron mobility due to fluorination. We present a theoretical study of the charge transfer and optical properties of functionalized zinc phthalocyanines (XZnPc, with X = F16, Cl16, Br16, I8, and (CN)8) within the framework of the density functional theory. Substitutions with electron‐withdrawing groups at the peripheral sites of ZnPc was found to lower both EHOMO and ELUMO in the compounds. Computed values of electron affinity (EA) > 3 eV in all XZnPcs indicated effective electron injection inferring enhanced n‐type characteristics and air stability in these compounds. However, cyanation ((CN)8), as compared to the other EWGs, is found to enhance the electron mobility more prominently in the compound. In addition, studied optical absorption spectra of all XZnPc compounds at different exchange‐correlation functionals such as B3LYP, PBE0, CAM‐B3LYP, wB97xD, M06, and M06‐2X exhibited Q‐band in visible region (∼600‐700 nm) and B‐band (Soret) in ultraviolet (∼300‐400 nm) region, and a few shows an N‐band below 300 nm. Upon functionalization, the B‐band and Q‐band maxima show bathochromic shift both in gas phase and dimethyl sulfoxide. All these optical absorptions were found to be prototypical in nature, and the spectra are assigned to π→π∗ character.

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