Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: A combined experimental and theoretical study
| dc.contributor.author | Karabacak, M | |
| dc.contributor.author | Bilgili, S | |
| dc.contributor.author | Atac, A | |
| dc.date.accessioned | 2024-07-18T11:40:12Z | |
| dc.date.available | 2024-07-18T11:40:12Z | |
| dc.description.abstract | In this study, the structural and vibrational analysis of 3,4-pyridinedicarboxylic acid (3,4-PDCA) are presented using experimental techniques as FT-IR, FT-Raman, NMR, UV and quantum chemical calculations. FT-IR and Fr-Raman spectra of 3,4-pyridinedicarboxylic acid in the solid phase are recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. The geometrical parameters and energies of all different and possible monomer, dimer, anion(-1) and anion(-2) conformers of 3,4-PDCA are obtained from Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) basis set. There are sixteen conformers (C1-C16) for this molecule (neutral form). The most stable conformer of 3,4-PDCA is the Cl conformer. The complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. H-1 and C-13 NMR spectra are recorded and the chemical shifts are calculated by using DFT/B3LYP methods with 6-311++G(d,p) basis set. The UV absorption spectrum of the studied compound is recorded in the range of 200-400 nm by dissolved in ethanol. The optimized geometric parameters were compared with experimental data via the X-ray results derived from complexes of this molecule. In addition these, molecular electrostatic potential (MEP), thermodynamic and electronic properties, HOMO-LUMO energies and Mulliken atomic charges, are performed. (C) 2014 Elsevier B.V. All rights reserved. | |
| dc.identifier.issn | 1386-1425 | |
| dc.identifier.uri | http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/2243 | |
| dc.language.iso | English | |
| dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | |
| dc.subject | HOMO-LUMO ANALYSIS | |
| dc.subject | FT-IR-SPECTRA | |
| dc.subject | AB-INITIO HF | |
| dc.subject | VIBRATIONAL-SPECTRA | |
| dc.subject | RAMAN-SPECTRA | |
| dc.subject | DINICOTINIC ACID | |
| dc.subject | NMR | |
| dc.subject | DFT | |
| dc.subject | UV | |
| dc.subject | HYPERPOLARIZABILITY | |
| dc.title | Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: A combined experimental and theoretical study | |
| dc.type | Article |