Zhafran Zakaria, Kai Lin Woon, Azhar Arrifin, Vannajan Sanghiran Lee Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia, Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia, Computational Chemistry Research Group Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia Abstract Molecular dynamic simulation of the mixture of triphenylamine (TPA) and 2,4,6-triphenyl-1,3,5-triazine (TRZ) in different solvents of polarity were explored with CHARMM force field and correlate it with the experimental results. Experimentally, the absorption of the TPA and TRZ mixtures at different concentrations in different solvents are quantified along with the emission spectra. The presence of new absorption peaks at a lower energy indicates the presence of a new type of dipole-dipole interaction, when TPA and TRZ mixed together in an organic solvent. To deepen the understanding of emission characteristics time resolved photoluminescence and low temperature phosphorescent measurement is carried out. In order to discover the underlying principles of molecular design rules, series of molecular dynamic simulations and quantum chemical simulation using HyperChem with different TPA and TRZ derivatives e.g. bulky tert-butyl groups on TPA to vary the intermolecular distance between donor-acceptor molecules will be explored.

Molecular dynamic studies of weakly bounded donor-acceptor fluorescent heterodimer

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.