Molecular Structure and Absorption Spectral Properties of Corrole Isomers: DFT and TDDFT-IEFPCM investigations

Publication date: Available online 27 July 2018Source: Computational and Theoretical ChemistryAuthor(s): Wen-Qiong Zhang, Xiao-Jun Jin, Hong-Yu Cao, Qian Tang, Ai-Ling Wang, Xue-Fang ZhengAbstractCorrole has become one of the most important branches of porphyrin chemistry for the better optical properties than traditional porphyrin. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been utilized to simulate the molecular structures and electron absorption spectra of corrole and isomers. The molecular structure and charge distribution results revealed that the inner hydrogen atoms of the homologous isomers exhibit similar charge distribution. The corrole isomers show better absorption than corrole in Q band due to the carbon-nitrogen-swap structure, especially in isomers NCC1/NCC2. The diverse Q bands illuminate that the light absorption performance of corrole isomers vary in different polarity solvents based on the integral equation formalism polarizable continuum model (IEF-PCM) results. Obviously variations of NCC5 and NCC6 spectra in the three solvents indicated that both isomers are sensitive to the polarity of solvents and could be applied to regulate the light absorption ability of them by adjusting the polarity of the solvent. These theoretical researches would be conducive to the molecular design of novel multi-band photon absorption corrole isomers.Graphical abstractObviously variations of spectra indicated that corrole isomer...

Source: Computational and Theoretical Chemistry - July 27, 2018 Category: Chemistry Source Type: research