Balachandran V.Santhi G.Karpagam V.Revathi B.Karabacak M.2024-07-222024-07-22201513861425http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16435The 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.EnglishAnisolesCarbon-13 Magnetic Resonance SpectroscopyElectronsModels, MolecularMolecular ConformationProton Magnetic Resonance SpectroscopyQuantum TheoryRotationSpectroscopy, Fourier Transform InfraredSpectrum Analysis, RamanStatic ElectricityThermodynamicsVibrationCharge transferChemical bondsLight absorptionMolecular orientationMolecular structureNuclear magnetic resonance spectroscopyQuantum chemistryRapid thermal annealingSpectroscopic analysisThermodynamicsVibrational spectraanisoleanisole derivativeDFT 2-tert-butyl-5-methyl anisoleGauge-including atomic orbitalsHomo-lumoMolecular electrostatic potentialsNatural bond orbital analysisNBOSpectroscopic investigationsThermodynamic functionscarbon nuclear magnetic resonancechemical structurechemistryconformationelectroninfrared spectroscopyproton nuclear magnetic resonancequantum theoryRaman spectrometryrotationstatic electricitythermodynamicsvibrationDensity functional theoryArticle10.1016/j.saa.2014.09.057