Torsional motions of the free and H-bonded hydroxyl groups of the catechol molecule

Pitsevich, G. А.; Malevich, Alexander E.

doi:10.1016/j.jms.2022.111664

Cited by 5 publications

(5 citation statements)

References 41 publications

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“…As far as we know, only in [4] the tunneling splitting of the first excited torsional state of the C 6 H 4 (OH) 2-ortho molecule was experimentally recorded, the value of which was 1.041*10 -5 cm -1 . This is in reasonable agreement with the tunneling splittings of the corresponding torsional state calculated at various levels of theory (from 0.27*10 -5 to 0.61*10 -5 cm -1 ) [36].…”

Section: Introductionsupporting

confidence: 90%

“…We have previously calculated the two-dimensional PES and torsional spectra of several molecules containing two hydroxyl groups (HO(CH 2 )OH (II) [31,32], HOOOH (III) [33,34], HOSOH (IV) [35] and C 6 H 4 (OH) 2-ortho (I) [36]), as well as two molecules containing two thiol internal tops (HSOSH (V) [37] and HSSSH (VI) [7]). All calculations for the molecules listed above were performed at the MP2/CBS(T,Q) [38][39][40][41][42] level of theory.…”

Section: Introductionmentioning

confidence: 99%

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Potential and kinetic interaction of two internal tops in molecules belonging to C2v(M) molecular symmetry group

Pitsevich,

Malevich,

Sapeshka

2024

Journal of Molecular Spectroscopy

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Section: Introductionsupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Potential and kinetic interaction of two internal tops in molecules belonging to C2v(M) molecular symmetry group

Pitsevich,

Malevich,

Sapeshka

2024

Journal of Molecular Spectroscopy

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“…At the same time, as shown by the results of Bruckhuisen's work [35], although band splitting due to tunneling of the ground state of the 1,2 dihydroxybenzene (catechone -CTL) molecule could not be resolved, band splitting due to tunneling in the first excited torsional state was successfully resolved: 1.041*10 -5 cm -1 . At the same time, our somewhat later calculations of the splitting of torsional states of the CTL molecule (from 1.1*10 -5 to 2.7*10 -6 cm -1 for different levels of theory) in conformer A [36] showed good agreement with experimental value. At the same time, the calculated value of the splitting of the ground state of the conformer A of the CTL molecule turned out to be in the range from 1.9*10 -8 to 9.1*10 -8 cm -1 , which may be the reason for the lack of experimental detection of this splitting.…”

Section: Introductionsupporting

confidence: 71%

Torsional IR spectra of three conformers of the resorcinol molecule

Pitsevich,

Malevich

2023

Molecular Physics

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Conformational states, barriers to internal rotation, 2D potential energy surfaces, kinetic coefficients and dipole moment components of the resorcinol molecule are calculated at the MP2/CBS(T,Q), MP2/Aug-cc-pVTZ, MP2/dAug-cc-pVTZ and B3LYP/Aug-cc-pVTZ levels of theory. After symmetrization of the calculated data, they were approximated by the symmetryadapted sets of basis functions. Using the calculated data sets, the energies and wave functions of stationary torsional states were determined for the first time using a numerical solution of the vibrational Schrödinger equation of limited dimensionality. This made it possible to establish the values of the tunneling splitting of the ground vibrational and a number of excited torsional states of the energetically most preferred conformer of the molecule, belonging to the point symmetry group C S . The 100 lowest torsional states of the resorcinol molecule are classified according to the symmetry species of the molecular symmetry group C 2V (M), which unites all three conformers of the molecule. The calculations of the matrix elements of the dipole moment operator and the partition functions made it possible to simulate the torsional IR spectra of three conformers of the molecule at different temperatures. The calculated values of the frequency of the most intense torsional vibration in the most stable conformer of the molecule (316 and 320 cm -1 ), obtained at the MP2/dAug-cc-pVTZ and MP2/CBS(T,Q) levels of theory are in good agreement with the experimental value of the frequency of this vibrations (318 cm -1 ), obtained in [

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“…As follows from the data in Table 2, the tunneling frequencies for six molecules differ by more than ten orders of magnitude. For the HO(CH 2 )OH and С 6 Н 4 (ОН) 2-ortho molecules, the tunneling frequencies in the ground vibrational state calculated in this work and in previous works [16,23] using simpler and faster algorithms, completely align. In the case of HOOOH and HSOSH molecules, the tunneling frequencies in the ground vibrational state calculated in this work using a more advanced but much more time-consuming algorithm, turned out to be an order of magnitude lower than the values obtained earlier in [19] and [20].…”

Section: Barriers To Internal Rotations and 2d Pes Parameters Of The ...mentioning

confidence: 77%

“…Previously, we have analyzed torsional states and IR spectra of a number of molecules with similar structure: HO(CH 2 )OH [16,17], HOOOH [18,19], HSOSH [20,21], HOSOH [22], C 6 H 4 (OH) 2 -ortho [23], CH 3 CH 2 OH [24], and CH 3 OOH [25]. Although the trans-conformers of all these molecules are energetically preferable to the cis-conformers, their relative energies differ significantly.…”

Section: Introductionmentioning

confidence: 99%