Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate: synthesis, characterization, crystal structures and DFT studies

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.; Walton, Richard I.

Abstract

Two calcium coordination compounds [Ca(2,6-Hpdc)2(H2O)2] 1 and [Ca2(2,3-pdc)2(H2O)6]n2 (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 (9.221eV), suggesting high excitation energies and chemical hardness making it a better electron acceptor while compound 2 displayed a smaller energy gap (5.156eV), which is indicative of a softer molecule with better polarizability and reactivity.

Citation

Tella, A. C., Oladipo, A. C., Olayemi, V. T., Gordon, A., Ogunlaja, A. S., Alimi, L. O., Argent, S. P., Mokaya, R., Clarkson, G. J., & Walton, R. I. (2022). Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate: synthesis, characterization, crystal structures and DFT studies. Structural Chemistry, 33, 1257–1269. https://doi.org/10.1007/s11224-022-01935-x

• Journal Article Type: Article
• Acceptance Date: Apr 4, 2022
• Online Publication Date: Apr 12, 2022
• Publication Date: Apr 12, 2022
• Deposit Date: Apr 14, 2022
• Publicly Available Date: Apr 13, 2023
• Journal: Structural Chemistry
• Print ISSN: 1040-0400
• Electronic ISSN: 1572-9001
• Publisher: Springer Verlag
• Peer Reviewed: Peer Reviewed
• Volume: 33
• Pages: 1257–1269
• DOI: https://doi.org/10.1007/s11224-022-01935-x
• Keywords: Physical and Theoretical Chemistry; Condensed Matter Physics
• Public URL: https://nottingham-repository.worktribe.com/output/7759815
• Publisher URL: https://link.springer.com/article/10.1007/s11224-022-01935-x