FT-Raman, FT-IR, UV spectra and DFT and ab initio calculations on monomeric and dimeric structures of 3,5-pyridinedicarboxylic acid

Simple item page
dc.contributor.authorNataraj A.
dc.contributor.authorBalachandran V.
dc.contributor.authorKarthick T.
dc.contributor.authorKarabacak M.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:19:17Z
dc.date.available2024-07-22T08:19:17Z
dc.date.issued2012
dc.description.abstractThe FT-IR and FT-Raman spectra of 3,5-pyridinedicarboxylic acid (dinicotinic acid, C 7H 5NO 4) in the solid phase were recorded. The fundamental vibrational wavenumbers, intensities of vibrational bands and the optimized geometrical parameters of the compound are evaluated using HF and DFT (B3LYP) methods with 6-311G(d) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The computed dimer parameters also show agreement with experimental data. The complete assignments were performed on the basis of the total energy distribution (TED). Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. UV-visible spectrum of the compound was recorded in the region 200-400 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. © 2012 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.molstruc.2012.05.048
dc.identifier.issn00222860
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17613
dc.language.isoEnglish
dc.subjectElectronic properties
dc.subjectUltraviolet spectroscopy
dc.subjectBasis sets
dc.subjectCharge delocalization
dc.subjectDFT and ab initio
dc.subjectDimeric structure
dc.subjectDinicotinic acid
dc.subjectElectrostatic potentials
dc.subjectFT-Raman
dc.subjectFTIR and FT-Raman spectra
dc.subjectGeometrical parameters
dc.subjectHF and DFT
dc.subjectHOMO and LUMO
dc.subjectHyper-polarizability
dc.subjectHyperconjugative interactions
dc.subjectLUMO energy
dc.subjectNatural bond orbital analysis
dc.subjectNBO analysis
dc.subjectSolid-phase
dc.subjectTime-dependent
dc.subjectTitle compounds
dc.subjectTotal energy distributions
dc.subjectUV spectrum
dc.subjectUV-Visible spectra
dc.subjectVibrational bands
dc.subjectVibrational wavenumbers
dc.subjectWave numbers
dc.subjectDimers
dc.titleFT-Raman, FT-IR, UV spectra and DFT and ab initio calculations on monomeric and dimeric structures of 3,5-pyridinedicarboxylic acid
dc.typeArticle

Files

Collections

Scopus Koleksiyonu