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Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks

Gładysiak, A; Nguyen, T; Anderson, S; Boyd, P; Palgrave, R; Bacsa, J; Smit, B; ... Stylianou, K; + view all (2018) Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks. Inorganic Chemistry , 57 (4) pp. 1888-1900. 10.1021/acs.inorgchem.7b02761. Green open access

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Abstract

We report the syntheses and structures of five metal–organic frameworks (MOFs) based on transition metals (NiII, CuII, and ZnII), adenine, and di-, tri-, and tetra-carboxylate ligands. Adenine, with multiple N donor sites, was found to coordinate to the metal centers in different binding modes including bidentate (through N7 and N9, or N3 and N9) and tridentate (through N3, N7, and N9). Systematic investigations of the protonation states of adenine in each MOF structure via X-ray photoelectron spectroscopy revealed that adenine can be selectively protonated through N1, N3, or N7. The positions of H atoms connected to the N atoms were found from the electron density maps, and further supported by the study of C–N–C bond angles compared to the literature reports. DFT calculations were performed to geometrically optimize and energetically assess the structures simulated with different protonation modes. The present study highlights the rich coordination chemistry of adenine and provides a method for the determination of its protonation states and the location of protonated N atoms of adenine within MOFs, a task that would be challenging in complicated adenine-based MOF structures.

Type: Article
Title: Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.inorgchem.7b02761
Publisher version: https://doi.org/10.1021/acs.inorgchem.7b02761
Language: English
Additional information: Copyright © 2018 American Chemical Society. This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery-pp.ucl.ac.uk/id/eprint/10042755
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