The structure of 4-methylphenol and its water cluster revealed by rotationally resolved UV spectroscopy using a genetic algorithm approach

Myszkiewicz, Grzegorz; Meerts, W. Leo; Ratzer, Christian; Schmitt, Michaël

doi:10.1063/1.1961615

Cited by 27 publications

(20 citation statements)

References 26 publications

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“…In order to fit such complicated spectrum, we decided to use the evolutionary algorithm 39 ͑EA͒, which has been proven to provide reliable results for semiautomated fits of both fully and partially resolved spectra. [39][40][41][42] …”

Section: Spectral Analysis and Simulationmentioning

confidence: 98%

High-resolution cavity ringdown spectroscopy of the jet-cooled ethyl peroxy radical C2H5O2

Just

Rupper

Miller

et al. 2009

The Journal of Chemical Physics

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We have recorded high resolution, partially rotationally resolved, jet-cooled cavity ringdown spectra of the origin band of the A-X electronic transition of both the G and T conformers of the perproteo and perdeutero isotopologues of the ethyl peroxy radical, C(2)H(5)O(2). This transition, located in the near infrared, was studied using a narrow band laser source (< or approximately 250 MHz) and a supersonic slit-jet expansion coupled with an electric discharge allowing us to obtain rotational temperatures of about 15 K. All four spectra have been successfully simulated using an evolutionary algorithm approach with a Hamiltonian including rotational and spin-rotational terms. Excellent agreement with the experimental spectra was obtained by fitting seven molecular parameters in each ground and the first excited electronic states as well as the band origin of the electronic transition. This analysis unambiguously confirms the assignment of the lower frequency origin band to the G conformer and the higher frequency one to the T conformer.

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Section: Spectral Analysis and Simulationmentioning

confidence: 98%

High-resolution cavity ringdown spectroscopy of the jet-cooled ethyl peroxy radical C2H5O2

Just

Rupper

Miller

et al. 2009

The Journal of Chemical Physics

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“…These findings are in line with previous reports. 38,39 Similarly, the vibrationally activated OH group and one of the para methyl hydrogen atoms face towards each other in the DS of 4-methylphenol.…”

Section: -Methylphenol 3-methylphenol and 4-methylphenolmentioning

confidence: 99%

Computation of the bond dissociation enthalpies and free energies of hydroxylic antioxidants using theab initioHartree–Fock method

Woldu

Mai

2012

Redox Report

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“…Experimentally, the internal rotations in p-cresol and its water clusters have been investigated by Schmitt 26 in S 0 and S 1 and later in the same group by Myszkiewicz et al 27 with rotationally resolved laser-induced fluorescence spectroscopy in the S 1 state. Accurate molecular parameters for the excited state could be obtained thereby.…”

Section: Introductionmentioning

confidence: 98%

On the internal rotations in p-cresol in its ground and first electronically excited states

Hellweg

Hättig

2007

The Journal of Chemical Physics

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The overall rotation and internal rotation of p-cresol (4-methyl-phenol) has been studied by comparison of the microwave spectrum with accurate ab initio calculations using the principal axis method in the electronic ground state. Both internal rotations, the torsions of the methyl and the hydroxyl groups relative to the aromatic ring, have been investigated. The internal rotation of the hydroxyl group can be approximately described as the motion of a symmetrical rotor on an asymmetric frame. For the methyl group it has been found that the potential barrier hindering its internal rotation is very small with the first two nonvanishing Fourier coefficients of the potential V(3) and V(6) in the same order of magnitude. Different splittings of b-type transitions for the A and E species of the methyl torsion indicate a top-top interaction between both internal rotors through the benzene ring. An effective coupling potential for the top-top interaction could be estimated. The hindering barriers of the hydroxyl and methyl rotation have been calculated using second-order Moller-Plesset perturbation theory and the approximate coupled-cluster singles-and-doubles model (CC2) in the ground state and using CC2 and the algebraic diagrammatic construction through second order in the first electronically excited state. The results are in excellent agreement with the experimental values.

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The structure of 4-methylphenol and its water cluster revealed by rotationally resolved UV spectroscopy using a genetic algorithm approach

Cited by 27 publications

References 26 publications

High-resolution cavity ringdown spectroscopy of the jet-cooled ethyl peroxy radical C2H5O2

High-resolution cavity ringdown spectroscopy of the jet-cooled ethyl peroxy radical C2H5O2

Computation of the bond dissociation enthalpies and free energies of hydroxylic antioxidants using theab initioHartree–Fock method

On the internal rotations in p-cresol in its ground and first electronically excited states

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