Novel photoresponsive cyclicparaphenylenediazenes: structure, strain energy, cis-trans isomerization, and electronic properties

Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology
Mohamad Akbar Ali, Mohammad Abrar Alam

Abstract

A series of cis-trans isomers of cyclicparaphenylenediazenes (CPPDs) have been designed to explore their potential applications in solar thermal fuels and photoswitchable devices. In this work, three isomers of cis-trans-[3]CPPD, seven isomers of cis-trans-[4]CPPD, eleven isomers of cis-trans-[5]CPPD, and sixteen isomers of cis-trans-[6]CPPD have been proposed using density functional theory (DFT) at the B3LYP/6-31+G(d,p) level of theory. The stability of these CPPDs has been quantified by the homodesmotic reaction approach. Strain energies (SE) indicate that 3-cct, 4-ctct-anti, 5-cctct-anti, and 6-cttttc-anti are stable molecules in their respective CPPDs. The SE and heats of formation of cis-trans-CPPDs were also compared with those of all-cis-CPPDs and all-trans-CPPD isomers. The calculations suggest that cis-trans-CPPDs are more stable than all-cis and all-trans-CPPDs. The SE and also suggest that 3-cct, 4-ctct-anti, 5-cctct-anti, and 6-cttttc-anti are important candidates for laboratory test. The calculated highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) energy gaps of cis-trans-CPPDs indicate that these oligomers are potential materials for the construction of solar cells. Time-...Continue Reading

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