期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 134, 期 48, 页码 19596-19599出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja3103154
关键词
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资金
- Center for Excitonics, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001088 (MIT)]
- NSF [CHE-9808061, DBI-9729592, CHE-0946721]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [946721] Funding Source: National Science Foundation
Minimization of the torsional barrier for phenyl ring flipping in a metal organic framework (MOF) based on the new ethynyl-extended octacarboxylate ligand H8TDPEPE leads to a fluorescent material with a near-dark state. Immobilization of the ligand in the rigid structure also unexpectedly causes significant strain. We used DFT calculations to estimate the ligand strain energies in our and all other topologically related materials and correlated these with empirical structural descriptors to derive general rules for trapping molecules in high-energy conformations within MOFs. These studies portend possible applications of MOFs for studying fundamental concepts related to conformational locking and its effects on molecular reactivity and chromophore photophysics.
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