Tella, A.C. and Oladipo, A. C. and Olayemi, V. T. and Gordon, A. and Ogunlaja, A. S. and Alimi, L. O. and Argent, S. P. and Mokaya, R. and Clarkson, G. J. and Walton, R. I. Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate: synthesis, characterization, crystal structures and DFT studies. Structural chemistry.
Full text not available from this repository.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: | Article |
|---|---|
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | Mrs Adetola Oladipo |
| Date Deposited: | 15 Jan 2024 08:10 |
| Last Modified: | 15 Jan 2024 08:10 |
| URI: | https://eprints.lmu.edu.ng/id/eprint/5021 |
Actions (login required)
 |
View Item |
