Determination of structural and vibrational spectroscopic features of neutral and anion forms of dinicotinic acid by using NMR, infrared and Raman experimental methods combined with DFT and HF

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dc.contributor.authorKose, E
dc.contributor.authorBardak, F
dc.contributor.authorAtac, A
dc.contributor.authorKarabacak, M
dc.contributor.authorCipiloglu, MA
dc.date.accessioned2024-07-18T12:01:24Z
dc.date.available2024-07-18T12:01:24Z
dc.description.abstractIn this study; the experimental (NMR, infrared and Raman) and theoretical (HF and DFT) analysis of dinicotinic acid were presented. H-1 and C-13 NMR spectra were recorded in DMSO solution and chemical shifts were calculated by using the gauge-invariant atomic orbital (MO) method. The vibrational spectra of dinicotinic acid were recorded by FT-Raman and FT-IR spectra in the range of 4000-10 cm(-1) and 4000-400 cm(-1), respectively. To determine the most stable neutral conformer of molecule, the selected torsion angle was changed every 10 degrees and molecular energy profile was calculated from 0 degrees to 360 degrees. The geometrical parameters and energies were obtained for all conformers form from density functional theory (DFT/B3LYP) and HF with 6-311++G(d,p) basis set calculations. However, the results of the most stable neutral and two anion forms (anion(-1) and anion(-2) forms) of dinicotinic acid are reported here. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational wavenumbers, calculated with scaled quantum mechanics (SQM) method and PQS program. (C) 2013 Elsevier B.V. All rights reserved.
dc.identifier.issn1386-1425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/8382
dc.language.isoEnglish
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.subjectINITIO HARTREE-FOCK
dc.subjectDENSITY-FUNCTIONAL METHODS
dc.subjectFT-IR-SPECTRA
dc.subjectMOLECULAR-STRUCTURE
dc.subjectDIMERIC STRUCTURES
dc.subjectCRYSTAL-STRUCTURE
dc.subjectASSIGNMENTS
dc.subjectCOMPLEXES
dc.subjectUV
dc.subjectPYRIDINE
dc.titleDetermination of structural and vibrational spectroscopic features of neutral and anion forms of dinicotinic acid by using NMR, infrared and Raman experimental methods combined with DFT and HF
dc.typeArticle

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