2007
DOI: 10.1007/s10812-007-0031-x
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Calculation of the energies of torsional states for dihydroxybenzenes

Abstract: We present theoretical models and results of calculations of the energies of torsional states of dihydroxybenzenes: flexible molecules with two non-coaxial internal tops of low symmetry.Introduction. Dihydroxybenzenes (dihydric phenols), containing a six-membered ring in their molecules, are aromatic compounds widely distributed in nature and used for practical purposes. Thus dihydroxybenzenes are included as a basic structural unit in gas-filled polymers (foam plastics) which, owing to their unique combinatio… Show more

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Cited by 5 publications
(7 citation statements)
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“…For most non-rigid molecules with internal rotation, the inertial parameter B(γ) is an even periodic function with a weak dependence on the torsion angle. However, an uneven term can appear in the Fourier expansion of B(γ) for objects with two internal tops [10]. We note that the asymmetry of the inertial parameter, like the potential function, destroys the coherent tunneling conditions.…”
Section: Methodsmentioning
confidence: 82%
“…For most non-rigid molecules with internal rotation, the inertial parameter B(γ) is an even periodic function with a weak dependence on the torsion angle. However, an uneven term can appear in the Fourier expansion of B(γ) for objects with two internal tops [10]. We note that the asymmetry of the inertial parameter, like the potential function, destroys the coherent tunneling conditions.…”
Section: Methodsmentioning
confidence: 82%
“…2 and 3, a). The transitions 11 → 13, 12 → 14, 12 → 23, 21 → 41, 21 → 32, and 22 → 24 are connected with the most intense bands in the IR spectrum of hydroquinone, where each pair of numbers determines the numbering of unperturbed torsional states of the hydroxyl groups [27]. The most intense Raman lines are due to the transitions 11 → 41, 11 → 32, 21 → 24, 22 → 41, and 22 → 32.…”
Section: Discussion Of Resultsmentioning
confidence: 99%
“…The energies of the torsional states for dihydroxybenzenes were determined using the procedure described in [27]. Calculation of the intensities in the torsional IR spectrum is thus reduced to calculation of integrals of the form…”
mentioning
confidence: 99%
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