Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol

Kalaichelvan, S.; Sundaraganesan, N.; Dereli, Ömer; Sayin, Ulku

doi:10.1016/j.saa.2011.09.061

Cited by 31 publications

(7 citation statements)

References 25 publications

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“…CH 3 scissoring vibration is also identified at 1460 cm −1 for B3LYP, while wagging vibrations are identified at 1444 cm −1 , 1184 cm −1 , 1158 cm −1 and 1120 cm −1 and 1450 cm −1 , 1205 cm −1 , 1181 cm −1 and 1045 cm −1 for B3LYP and HF, respectivly. The calculated wavenumbers of CH 3 group vibrations show the good correlation with the data presented in the literature [35][36][37].…”

Section: Methyl Group Vibrationssupporting

confidence: 82%

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

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Section: Methyl Group Vibrationssupporting

confidence: 82%

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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“…It must be added that the CH 3 bending of tert-butyl groups is commonly observed as a doublet around 1385-1395 cm -1 and 1370 cm -1 while the degenerated bending give raise to a strong band at around 1400 cm -1 . 33 Bands are actually observed at 1402 and 1361 cm -1 in the FTIR spectrum of 2,4-di-tert-butylphenol 33 and at 1390 and 1370 cm -1 in the case of 3,3',5,5'-tetra-tert-butyldiphenylquinone. [34][35] In contrast, the spectrum of 2a exhibit only a single sharp band at 1393 cm -1 .…”

Section: 3-ir Resultsmentioning

confidence: 91%

Conformational analysis of some pyridinium phenolates and synthetic precursors based on X-ray and IR characterisations

Chaumeil¹,

Neuburger²,

Jacques³

et al. 2014

Tetrahedron

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This manuscript reports X-Ray and IR characterizations of representative pyridinium phenolates, model compounds for nonlinear optics. These analyses reveal the close dependence existing between molecular structure and the contribution of quinone and zwitterionic limiting forms. The bond length alternation (BLA) values, the well-known parameter correlated to hyperpolarisability β, are also discussed and compared with literature data.

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“…For methyl substituted benzene derivatives, the antisymmetric and symmetric deformation vibrations of methyl group normally appear in the region 1465-1440 cm −1 and 1390-1370 cm −1 , respectively [21,31,34]. We attributed the observed doublet in the FTIR spectrum at 1465 and 1457 cm −1 to the asymmetric deformation of CH 3 vibrations.…”

Section: The Methyl Groupmentioning

confidence: 95%

Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research

Belaidi

Bouchaour

Maschke

2013

Journal of Structures

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The Fourier transform infrared (FTIR) spectrum of 2-hydroxy-2-methyl-1-phenylpropan-1-one has been measured in the region 4000–700 . The most stable conformation of title molecule was found after a careful potential energy surfaces study. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using ab initio HF and density functional theory calculation B3LYP with 6-311+ basis set. Scaled frequencies and potential energy distribution were calculated for band assignment. We found an excellent agreement between the experimental and the simulated spectra. Energy gap between HOMO and LUMO explains the eventual charge transfer interactions taking place within the molecule.

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Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol

Cited by 31 publications

References 25 publications

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Conformational analysis of some pyridinium phenolates and synthetic precursors based on X-ray and IR characterisations

Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research

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