Expanding and quantifying the crystal chemistry of the flexible ligand 15aneN5

Shircliff, Anthony D.; Allbritton, Elisabeth A.; Davilla, Dustin J.; Gorbet, Michael-Joseph; Jones, Donald G.; Tresp, David S.; Allen, Michael B.; Shrestha, Alina; Burgess, Gwendolyn E.; Eze, John I.; Fernandez, Andrea T.; Ramirez, Daniel; Shoff, Kody J.; Crispin, Garet G.; Crone, Sarah B.; Flinn, Michael; Tran, Tien; Bryce, Darby S.; Bond, Abbagale L.; Shockey, Dylan W.; Oliver, Allen G.; Krause, Jeanette A.; Prior, Timothy J.; Hubin, Timothy J.

doi:10.1039/d1ce01534f

Title: Expanding and quantifying the crystal chemistry of the flexible ligand 15aneN5

Journal Article · 12 January 2022 · CrystEngComm

DOI: https://doi.org/10.1039/d1ce01534f · OSTI ID:1982186

Shircliff, Anthony D. ^[1]; Allbritton, Elisabeth A. ^[1]; Davilla, Dustin J. ^[1]; Gorbet, Michael-Joseph ^[1]; Jones, Donald G. ^[1]; Tresp, David S. ^[1];

^[1]; Shrestha, Alina ^[1]; Burgess, Gwendolyn E. ^[1]; Eze, John I. ^[1]; Fernandez, Andrea T. ^[1]; Ramirez, Daniel ^[1]; Shoff, Kody J. ^[1]; Crispin, Garet G. ^[1]; Crone, Sarah B. ^[1]; Flinn, Michael ^[1]; Tran, Tien ^[1]; Bryce, Darby S. ^[1]; Bond, Abbagale L. ^[1]; Shockey, Dylan W. ^[1] more »

Southwestern Oklahoma State University, Weatherford, OK (United States)
University of Notre Dame, IN (United States)
University of Cincinnati, OH (United States)
University of Hull (United Kingdom)

Tetraazamacrocycles have been very extensively exploited as transition metal ligands for a variety of purposes, including catalysis, medical imaging, pharmaceuticals, etc. However, the pentaazamacrocycles are much less commonly used for similar purposes because of poor availability, difficulties in their synthesis, and less well-known metal coordination properties. 1,4,7,10,13-pentaazacyclopentadane (15aneN5) was initially synthesized by a published synthetic route, which we simplified and shortened with minimal drop in yield. Eight different transition metal complexes were made using typical complexation methods. X-ray crystallography of multiple novel complexes yielded insight into the flexibility in coordination geometry of this interesting macrocycle as well as the first crystal structures of 15aneN5 with Cr³⁺, Mn³⁺, Fe³⁺, Co³⁺, Cu²⁺, and Ru²⁺. A parameter to quantify the coordination geometry adopted by the ligand was devised and applied to all known crystal structures of its metal complexes. Lastly, oxidation of 15aneN5 to a novel diimine macrocycle was observed during complexation with ruthenium.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1982186

Journal Information:: CrystEngComm, Journal Name: CrystEngComm Journal Issue: 6 Vol. 24; ISSN 1466-8033

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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CCDC 2101520: Experimental Crystal Structure Determination D., Shircliff, Anthony; A., Allbritton, Elisabeth M.; J., Davilla, Dustin https://doi.org/10.5517/ccdc.csd.cc28jszl The current record is supplemented by this dataset	dataset	January 2022
CCDC 2101521: Experimental Crystal Structure Determination D., Shircliff, Anthony; A., Allbritton, Elisabeth M.; J., Davilla, Dustin https://doi.org/10.5517/ccdc.csd.cc28jt0n The current record is supplemented by this dataset	dataset	January 2022
CCDC 2101522: Experimental Crystal Structure Determination D., Shircliff, Anthony; A., Allbritton, Elisabeth M.; J., Davilla, Dustin https://doi.org/10.5517/ccdc.csd.cc28jt1p The current record is supplemented by this dataset	dataset	January 2022

Title: Expanding and quantifying the crystal chemistry of the flexible ligand 15aneN5

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