The Millimeter-Wave Spectrum of 2,3-Dihydrofuran

López, Juan C.; Wlodarczak, G.; Demaison, J.

doi:10.1006/jmsp.1996.0256

Cited by 12 publications

(4 citation statements)

References 9 publications

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“…Therefore, we hoped to find similar data for 23DHF. Finally, we were also interested in seeing whether we could observe the rotational fine structure for this near-symmetric-top molecule and then see how this correlated with recent microwave work . For 25DHF, which is also a near-symmetric top, we did resolve such fine structure …”

Section: Introductionmentioning

confidence: 85%

Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran

Autrey

Laane

2001

J. Phys. Chem. A

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The far-infrared spectrum resulting from the ring-puckering vibration of 2,3-dihydrofuran (23DHF) has been re-examined, and 11 single-quantum jump transitions and nine triple-quantum jump transitions were observed. High-level ab initio calculations were used to predict the structure which was then used to calculate the kinetic energy (reciprocal reduced mass) as a function of the puckering coordinate. The experimental data along with the kinetic energy expression produced the potential energy function V(x) ) 1.019 × 10 6 x 4 -1.946 × 10 4 x 2 which has a barrier to planarity of 93 cm -1 and energy minima at dihedral angles of (22°. The values agree well with the ab initio values of 96 cm -1 and (23°. Quantum transitions to the 11th and 12th puckering states are fit less well with the potential function, and this apparently reflects the fact that higher-order (x 6 ) potential energy terms become more important due to steric effects at larger values of x. The interaction between the ring-puckering and ring-twisting modes was analyzed by examining the hot bands near 446 cm -1 . A two-dimensional potential energy surface, which fits the puckering data well in both the twisting ground and excited states, was determined. The interaction cross term was somewhat smaller than those for cyclopentene and related molecules.

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Section: Introductionmentioning

confidence: 85%

Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran

Autrey

Laane

2001

J. Phys. Chem. A

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“…[1][2][3][4][5][6] This kind of low-lying vibration is often associated with double minimum potential functions and, in these cases, a consequence of the existence of moderate barriers to ring planarity is the presence of accidental vibrational near degeneracies which give rise to exceptionally large vibration-rotation interactions. The analysis of the vibration-rotation interaction parameters derived from the microwave spectrum produces much information on the ringpuckering vibration and its associated potential function.…”

Section: Rotational Spectrum Ring-puckering Vibration and Ab Initio mentioning

confidence: 99%

Rotational spectrum, ring-puckering vibration and ab initio calculations on 1,1-difluorocyclobutane

Lesarri

López

Alonso

et al. 1999

The Journal of Chemical Physics

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Articles you may be interested inAccurate rotational constant and bond lengths of hexafluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Kr−H2O complex J. Chem. Phys. 137, 224314 (2012); 10.1063/1.4770263Ab initio calculation of the rotational spectrum of methane vibrational ground stateThe rotational spectra of the ground and first five ring-puckering excited states of 1,1-difluorocyclobutane have been investigated in the centimeter-͑8-40 GHz͒ and millimeter-wave regions ͑96-106 and 144-159 GHz͒. Analysis of the spectra for the pairs of coupled vibrational states v p ϭ0/1 and v p ϭ2/3 has been carried out using two-state Hamiltonians, yielding accurate rotational and centrifugal distortion constants, vibration-rotation coupling parameters, and the energy spacings ⌬E 01 and ⌬E 23 . The spectrum for the v p ϭ4 to v p ϭ6 ring-puckering states was satisfactorily accounted for in terms of effective semi-rigid Hamiltonians for each vibrational state. A double minimum ring-puckering potential function with a barrier to ring inversion of 231͑4͒ cm Ϫ1 has been obtained from the analysis of the vibrational dependence of the rotational constants and inversion splittings ⌬E 01 and ⌬E 23 . The calculated variation of the quartic centrifugal distortion constants with the ring-puckering quantum number reproduces satisfactorily the experimental trends, confirming the validity of the derived potential function. Ab initio calculations with HF, MP2, and B3LYP density functional hybrid methods have been carried out for this molecule using different basis sets. The experimental and ab initio potential functions, coupling terms, and ring-puckering dynamical parameters are compared. Finally, an ab initio near-equilibrium structure is presented.

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“…Among the asymmetric molecules 2,3-dihydrofuran (23DHF) [21,22] and 2,3-dihydrothiophene (23DHT) [23,24], each have one CH 2 -CH 2 torsional interaction which produces a barrier to planarity and a puckered structure. The barriers are 93 and 430 cm À1 , respectively.…”

Section: Introductionmentioning

confidence: 99%

The ring-puckering potential energy function and theoretical calculations for silacyclopent-2-ene-d0 and 1,1-d2 and the difluoro and dichloro derivatives

Al‐Saadi

Meinander

Laane

2007

Journal of Molecular Spectroscopy

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The Millimeter-Wave Spectrum of 2,3-Dihydrofuran

Cited by 12 publications

References 9 publications

Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran

Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran

Rotational spectrum, ring-puckering vibration and ab initio calculations on 1,1-difluorocyclobutane

The ring-puckering potential energy function and theoretical calculations for silacyclopent-2-ene-d0 and 1,1-d2 and the difluoro and dichloro derivatives

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