Journal ArticleDOI
The vibrational spectra of phenol and phenol-OD
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TLDR
In this article, a complete vibrational assignment for phenol is presented and a value of 3·37 kcal/mole has been determined for the barrier to internal rotation about the C-O bond.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 1960-01-01. It has received 180 citations till now. The article focuses on the topics: Raman spectroscopy.read more
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Density Functional, Hartree−Fock, and MP2 Studies on the Vibrational Spectrum of Phenol
TL;DR: In this article, the authors used Hartree−Fock and MP2 methods as well as density functional theory (DFT) using the 6-31G(d,p) basis set.
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The vibrational spectrum and torsion of phenol
TL;DR: In this article, the vibrational assignment for phenol-d5 is presented, and previous assignments for the normal and -d1 isotopes are slightly amended, and the substituent couples the a1 and b2 displacements of the phenyl ring in such a way that the in-plane fundamentals all appear in the spectrum as essentially A-type bands.
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Bio-oils Hydrodeoxygenation: Adsorption of Phenolic Molecules on Oxidic Catalyst Supports
Andrey G. Popov,Elena Kondratieva,Jean Michel Goupil,Laurence Mariey,Philippe Bazin,Jean-Pierre Gilson,Arnaud Travert,Françoise Maugé +7 more
TL;DR: In this article, the interaction of phenol, anisole, and guaiacol, representatives of oxygenate functions present in pyrolysis bio-oils, with oxides such as silica, alumina, and silica−alumina is investigated by infrared spectroscopy.
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Molecular Geometries and Vibrational Spectra of Phenol, Benzaldehyde, and Salicylaldehyde: Experimental versus Quantum Chemical Data
TL;DR: Geometric and vibrational spectroscopic data (rotational constants, bond distances and angles, vibrational frequencies, IR intensities, and OH/OD isotope effects) of phenol, benzaldehyde, and salicylaldehyde as calculated at various levels of theory (HF/6-31G(d,p), B3P86, MP2, B3LP, MP6, MP3, MP4, MP5, MP7, MP8, MP9, MP10, MP11, MP12, MP14, MP15,
References
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Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation I. Rigid Frame with Attached Tops
TL;DR: In this article, a general treatment of internal rotation is given for molecules whose moments of inertia for over-all rotation are independent of internal rotational coordinates, provided the potential energy can be expressed as a sum of terms of this type.
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Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation: II. Unsymmetrical Tops Attached to a Rigid Frame
TL;DR: In this article, the tables and equations of the first paper of this series are adapted to this more general class of molecules and additional approximations are involved and these are examined carefully.
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The vibrational assignments and configuration of aniline, aniline-NHD and aniline-ND2
TL;DR: In this article, the Raman spectra (liquid phase) and infrared spectra of aniline, NHD and ND2 were studied, the infrared study being in the 320-3800 cm−1 range for the liquids and solutions and in the 400- 3800 cm − 1 range for vapors.
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273. Vibrational frequencies and thermodynamic properties of fluoro-, chloro-, bromo-, and iodo-benzene
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The Band Envelopes of Unsymmetrical Rotator Molecules. I. Calculation of the Theoretical Envelopes
TL;DR: In this paper, the envelopes of the three elementary types of band have been calculated for nine different sets of molecular parameters, and an approximation method has been used for the three classes of bands.