Spectroscopic investigation, natural bond orbital analysis, HOMO-LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations

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dc.contributor.authorBalachandran V.
dc.contributor.authorSanthi G.
dc.contributor.authorKarpagam V.
dc.contributor.authorRevathi B.
dc.contributor.authorKarabacak M.
dc.date.accessioned2024-07-22T08:13:53Z
dc.date.available2024-07-22T08:13:53Z
dc.date.issued2015
dc.description.abstractThe optimized molecular structure and corresponding vibrational assignments of 2-tert-butyl-5-methyl anisole (TBMA) have been investigated using density functional theory (DFT)/B3LYP with 6-31G(d,p) and 6-311++G(d,p) basis sets investigation of the relative orientation of the methoxy group has shown two conformers (O-cis) and (O-trans) exist. The vibrational analysis of the stable conformer of the title compound is performed by means of infrared absorption and Raman spectroscopy in combination with theoretical simultaneously. The natural bond orbital (NBO) analysis is useful to understand the intra-molecular hyper conjugative interaction lone pair and π∗(CC), σ∗(CH) bond orbital. HOMO and LUMO energies show that charge transfer occurs in the molecule, therefore; HOMO, LUMO and molecular electrostatic potential (MEP) were calculated and analyzed. 1H and 13C NMR spectra by using gauge including atomic orbital (GIAO) method of studied compound were compared with experimental data. The thermodynamic functions of TBMA were calculated by B3LYP/6-311+G(d,p) basis set. © 2014 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2014.09.057
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16435
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectAnisoles
dc.subjectCarbon-13 Magnetic Resonance Spectroscopy
dc.subjectElectrons
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectProton Magnetic Resonance Spectroscopy
dc.subjectQuantum Theory
dc.subjectRotation
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectStatic Electricity
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectCharge transfer
dc.subjectChemical bonds
dc.subjectLight absorption
dc.subjectMolecular orientation
dc.subjectMolecular structure
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectRapid thermal annealing
dc.subjectSpectroscopic analysis
dc.subjectThermodynamics
dc.subjectVibrational spectra
dc.subjectanisole
dc.subjectanisole derivative
dc.subjectDFT 2-tert-butyl-5-methyl anisole
dc.subjectGauge-including atomic orbitals
dc.subjectHomo-lumo
dc.subjectMolecular electrostatic potentials
dc.subjectNatural bond orbital analysis
dc.subjectNBO
dc.subjectSpectroscopic investigations
dc.subjectThermodynamic functions
dc.subjectcarbon nuclear magnetic resonance
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectproton nuclear magnetic resonance
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectrotation
dc.subjectstatic electricity
dc.subjectthermodynamics
dc.subjectvibration
dc.subjectDensity functional theory
dc.titleSpectroscopic investigation, natural bond orbital analysis, HOMO-LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations
dc.typeArticle

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