Document Detail

Conformational Locking by Design: Relating Strain Energy with Luminescence and Stability in Rigid Metal-Organic Frameworks.
MedLine Citation:
PMID:  23157444     Owner:  NLM     Status:  Publisher    
Minimization of the torsional barrier for phenyl ring flipping in a 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 use DFT calculations to estimate the ligand strain energies in our and all other topologically-related materials and correlate 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.
Natalia B Shustova; Anthony Frank Cozzolino; Mircea Dinca
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-19
Journal Detail:
Title:  Journal of the American Chemical Society     Volume:  -     ISSN:  1520-5126     ISO Abbreviation:  J. Am. Chem. Soc.     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-19     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7503056     Medline TA:  J Am Chem Soc     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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