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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Date
2015
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Abstract
The 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.
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Anisoles , Carbon-13 Magnetic Resonance Spectroscopy , Electrons , Models, Molecular , Molecular Conformation , Proton Magnetic Resonance Spectroscopy , Quantum Theory , Rotation , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Static Electricity , Thermodynamics , Vibration , Charge transfer , Chemical bonds , Light absorption , Molecular orientation , Molecular structure , Nuclear magnetic resonance spectroscopy , Quantum chemistry , Rapid thermal annealing , Spectroscopic analysis , Thermodynamics , Vibrational spectra , anisole , anisole derivative , DFT 2-tert-butyl-5-methyl anisole , Gauge-including atomic orbitals , Homo-lumo , Molecular electrostatic potentials , Natural bond orbital analysis , NBO , Spectroscopic investigations , Thermodynamic functions , carbon nuclear magnetic resonance , chemical structure , chemistry , conformation , electron , infrared spectroscopy , proton nuclear magnetic resonance , quantum theory , Raman spectrometry , rotation , static electricity , thermodynamics , vibration , Density functional theory