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Publication Type : Conference Proceedings
Publisher : National Conference on Materials Science and Technology, Thiruvananthapuram, Kerala, India
Source : National Conference on Materials Science and Technology, Thiruvananthapuram, Kerala, India (2016)
Campus : Amritapuri
School : School of Arts and Sciences
Department : Chemistry
Year : 2016
Abstract : Recently reported diphenylamine (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.
Cite this Research Publication : Dr. Milind Shrinivas, “DFT-TDDFT Study of optoelectronic properties of impact of position on the vinyl based systems”, National Conference on Materials Science and Technology. Thiruvananthapuram, Kerala, India, 2016.