The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine

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dc.contributor.authorCinar Z.
dc.contributor.authorKarabacak M.
dc.contributor.authorCinar M.
dc.contributor.authorKurt M.
dc.contributor.authorChinna Babu P.
dc.contributor.authorSundaraganesan N.
dc.date.accessioned2024-07-22T08:18:53Z
dc.date.available2024-07-22T08:18:53Z
dc.date.issued2013
dc.description.abstract(Graph Presented) The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural and vibrational insights. The optimized molecular structure, atomic charges, vibrational frequencies and ultraviolet spectral interpretation of ACMP have been studied by performing DFT/B3LYP/6-311++G(df,pd) level of theory. The FT-IR, FT-Raman spectra were recorded in the region 4000-400 cm -1 and 4000-50 cm-1 respectively. The UV absorption spectrum of the compound that dissolved in ethanol and water solution were recorded in the range of 200-400 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Based on the UV spectrum and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. The 1H, 13C and DEPT 135 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated using with the Gauge Including Atomic Orbital (GIAO) method and compared with experimental results. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. © 2013 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2013.07.044
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17452
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectCytosine
dc.subjectElectrons
dc.subjectHalogenation
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectAbsorption spectroscopy
dc.subjectCalculations
dc.subjectElectronic properties
dc.subjectElectronic structure
dc.subjectMolecular orbitals
dc.subjectMolecular vibrations
dc.subjectQuantum chemistry
dc.subjectUltraviolet spectroscopy
dc.subjectVibrational spectra
dc.subjectWater absorption
dc.subject2-Amino-4-chloro-6-methoxypyrimidine
dc.subjectDFT
dc.subjectElectronic properties
dc.subjectNMR
dc.subjectVibrational spectra
dc.subject4 amino 2 methoxypyrimidine
dc.subject4-amino-2-methoxypyrimidine
dc.subjectcytosine
dc.subjectdrug derivative
dc.subject2-Amino-4-chloro-6- methoxypyrimidine
dc.subjectFrontier molecular orbitals
dc.subjectGauge-including atomic orbitals
dc.subjectMolecular electrostatic potentials
dc.subjectNuclear magnetic resonance chemical shifts
dc.subjectSpectral interpretation
dc.subjectTheoretical calculations
dc.subjectUV absorption spectrum
dc.subject2-Amino-4-chloro-6-methoxypyrimidine
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectDFT
dc.subjectelectron
dc.subjectElectronic properties
dc.subjecthalogenation
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectultraviolet spectrophotometry
dc.subjectVibrational spectra
dc.subjectNuclear magnetic resonance
dc.titleThe infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
dc.typeArticle

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