Calculated photo-isomerization efficiencies of functionalized azobenzene derivatives in solar energy materials: azo-functional organic linkers for porous coordinated polymers. uri icon

abstract

  • Recently, we used a local orbital density functional theory code called FIREBALL, to study the photoisomerization process in azobenzene derivatives for solar energy materials. Azobenzene functional groups undergo photoisomerization upon light irradiation or application of heat. Zhou et al (2012 J. Am. Chem. Soc. 134 99-102) showed that these azobenzenes can then be introduced into metal-organic frameworks via an organic linker in order to create a reversible switch for CO2 adsorption. In this manuscript, we examined how the addition of organic linkers (isophthalic acid) changes the relaxation times, isomerization mechanism, and quantum yield for both the cistrans pathways. We then tuned these properties by substituting functional groups, finding an increase in quantum yield as well as improved optical properties.

published proceedings

  • J Phys Condens Matter

altmetric score

  • 0.25

author list (cited authors)

  • Neukirch, A. J., Park, J., Zobac, V., Wang, H., Jelinek, P., Prezhdo, O. V., Zhou, H., & Lewis, J. P.

citation count

  • 12

complete list of authors

  • Neukirch, Amanda J||Park, Jinhee||Zobac, Vladmir||Wang, Hong||Jelinek, Pavel||Prezhdo, Oleg V||Zhou, Hong-Cai||Lewis, James P

publication date

  • April 2015