Calcium coordination compounds of dipicolinic and quinolinic acids: synthesis, characterization, crystal structures and DFT studies
| dc.contributor.author | Adedibu Clement Tella | |
| dc.contributor.author | Adetola Christianah Oladipo | |
| dc.contributor.author | Victoria Tosin Olayemi | |
| dc.contributor.author | Allen Gordon | |
| dc.contributor.author | Adeniyi Sunday Ogunlaja | |
| dc.contributor.author | Lukman Olawale Alimi | |
| dc.contributor.author | Stephen Argent | |
| dc.contributor.author | Robert Mokaya | |
| dc.contributor.author | Guy Clarkson | |
| dc.contributor.author | Richard Walton | |
| dc.date.accessioned | 2023-07-19T21:10:58Z | |
| dc.date.available | 2023-07-19T21:10:58Z | |
| dc.date.issued | 2022 | |
| dc.description.abstract | <jats:title>Abstract</jats:title> <jats:p>In the past two decades various N-heterocyclic carboxylate coordination compounds have been synthesized with intriguing architectures and potential applications as functional materials. In this regard, two novel calcium coordination compounds [Ca(2,6-Hpdc)<jats:sub>2</jats:sub>(H<jats:sub>2</jats:sub>O)<jats:sub>2</jats:sub>] <jats:bold>1</jats:bold> and [Ca<jats:sub>2</jats:sub>(2,3-pdc)<jats:sub>2</jats:sub>(H<jats:sub>2</jats:sub>O)<jats:sub>6</jats:sub>]<jats:sub>n</jats:sub> <jats:bold>2</jats:bold> (where 2,6-H<jats:sub>2</jats:sub>pdc = 2,6-pyridinedicarboxylic acid and 2,3-H<jats:sub>2</jats:sub>pdc = 2,3-pyridinedicarboxylic acid) were grown at room temperature. The compounds were characterized using elemental analysis, Fourier Transform infrared (FT-IR) spectroscopy, thermogravimetric analysis, powder X-ray diffraction and single crystal X-ray crystallographic analysis. Compounds <jats:bold>1</jats:bold> and <jats:bold>2</jats:bold> crystallize in orthorhombic space group <jats:italic>Pccn</jats:italic> and monoclinic space group <jats:italic>Pc</jats:italic>, respectively. 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 <jats:bold>1</jats:bold> has a large energy gap (9.221 eV) suggesting high excitation energies and chemical hardness making it a better electron acceptor while compound <jats:bold>2</jats:bold> displayed a smaller energy gap (5.156 eV) which is indicative of a softer molecule with better polarizability and reactivity.</jats:p> | |
| dc.identifier.doi | 10.21203/rs.3.rs-1251688/v1 | |
| dc.identifier.uri | https://kwasuspace.kwasu.edu.ng/handle/123456789/623 | |
| dc.title | Calcium coordination compounds of dipicolinic and quinolinic acids: synthesis, characterization, crystal structures and DFT studies | |
| dc.type | posted-content |