期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 27, 期 13, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/27/13/134208
关键词
photoisomerization; azobenzene; metal-organic frameworks; molecular switches
资金
- Office of Science, Basic Energy Sciences in the US Department of Energy [DE-SC0004737, DE-SC0006527]
- National Science Foundation [CHE-1300118]
- Czech Science Foundation (GACR) [14-02079S]
- Welch Foundation [A-1725]
- U.S. Department of Energy (DOE) [DE-SC0004737] Funding Source: U.S. Department of Energy (DOE)
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1530854] Funding Source: National Science Foundation
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 cis. trans pathways. We then tuned these properties by substituting functional groups, finding an increase in quantum yield as well as improved optical properties.
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