DFT-TDDFT framework of Diphenylamine (cas 122-39-4) based mixed valence compounds for optoelectronic applications – Structural modification of π-acceptors

Add time:09/25/2019    Source:sciencedirect.com

Recently reported Diphenylamine (cas 122-39-4) (DPA) in conjugation with biphenyl based D-π acceptor-D type mixed valence compounds (MV) have paved the way to design and development of new set of mixed valence compounds. In the present work, heteroaromatic π-acceptors (bi-furan, bi-thiophene and bi-pyrrole) have been used to design eight new molecules and their optoelectronic properties have been evaluated using density functional theory (DFT) calculations and compared with their biphenyl derivatives. Frontier molecular orbital analysis has been carried out to gain insights into role of different groups towards the HOMO and LUMO of the molecule. Optoelectronic properties such as absorption and emission spectra of DPA (neutral) molecules, mono- and di- cation spectra of all the DPA derivatives have been probed through time dependant density functional theory (TDDFT) calculations. All the newly studied MV compounds have a good electron delocalization, electron coupling constant and high redox potentials than their reported biphenyl derivatives. Furthermore, the study highlights a fine correlation between the computed optoelectronic properties and HOMO-LUMO energy gap, which portrays the role of hetero aromatic π-acceptors on the photo-physical properties of DPA derivatives.

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