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Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate : synthesis, characterization, crystal structures and DFT studies
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Tella, Adedibu C., Oladipo, Adetola C., Olayemi, Victoria T., Gordon, Allen, Ogunlaja, Adeniyi S., Alimi, Lukman O., Argent, Stephen P., Mokaya, Robert, Clarkson, Guy J. and Walton, Richard I. (2022) Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate : synthesis, characterization, crystal structures and DFT studies. Structural Chemistry, 33 . pp. 1257-1269. doi:10.1007/s11224-022-01935-x ISSN 1040-0400.
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Official URL: http://dx.doi.org/10.1007/s11224-022-01935-x
Abstract
Two calcium coordination compounds [Ca(2,6-Hpdc)2(H2O)2] 1 and [Ca2(2,3-pdc)2(H2O)6]n 2 (where 2,6-H2pdc = 2,6-pyridinedicarboxylic acid and 2,3-H2pdc = 2,3-pyridinedicarboxylic acid) were grown at room temperature. The compounds were characterized using elemental analysis, Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis, powder X-ray diffraction and single crystal X-ray crystallographic analysis. The structures of both compounds are stabilized by a network of hydrogen bonds arising from coordinated water molecules and carboxylate groups. Computational analysis revealed that compound 1 has a large energy gap (9.221 eV), suggesting high excitation energies and chemical hardness making it a better electron acceptor while compound 2 displayed a smaller energy gap (5.156 eV), which is indicative of a softer molecule with better polarizability and reactivity.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||
Library of Congress Subject Headings (LCSH): | Alkaline earth metals, Calcium compounds, Pyridine, Coordination polymers | ||||||||||
Journal or Publication Title: | Structural Chemistry | ||||||||||
Publisher: | Springer New York LLC | ||||||||||
ISSN: | 1040-0400 | ||||||||||
Official Date: | August 2022 | ||||||||||
Dates: |
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Volume: | 33 | ||||||||||
Number of Pages: | 23 | ||||||||||
Page Range: | pp. 1257-1269 | ||||||||||
DOI: | 10.1007/s11224-022-01935-x | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||
Copyright Holders: | The Author(s), under exclusive licence to Springer Science Business Media, LLC, part of Springer Nature | ||||||||||
Date of first compliant deposit: | 19 April 2022 | ||||||||||
Date of first compliant Open Access: | 12 April 2023 | ||||||||||
RIOXX Funder/Project Grant: |
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