A Note on Internal Rotation–Rotation Interactions in Ethyl Alcohol

Quade, C. R.

doi:10.1006/jmsp.2000.8156

Cited by 16 publications

(17 citation statements)

References 17 publications

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“…1 also shows the known energy to the trans state of the first excited methyl torsion state from [32] and the double jump transitions ðDv t ¼ 2Þ from the Raman spectrum [30]. Analysis of the spectrum of the excited methyl torsion and excited hydroxyl torsion will address the gearing issue as well as the validity of the coupled potential proposed by Quade [72]. The dipole moments of ethanol result in the trans state having only b-type spectra with l a being accidentally close to zero.…”

Section: Theorymentioning

confidence: 98%

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The asymmetric top–asymmetric frame internal rotation spectrum of ethyl alcohol

Pearson

Brauer

Drouin

2008

Journal of Molecular Spectroscopy

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Section: Theorymentioning

confidence: 98%

“…Studies of the spectrum of CH 2 DCH 2 OH suggest that there is a significant gearing between the two rotors [70,71]. Quade [72] has proposed a barrier parameterized in terms of both torsional angles, a 1 for the hydroxyl torsion and a 2 for the methyl torsion:…”

Section: Theorymentioning

confidence: 99%

The asymmetric top–asymmetric frame internal rotation spectrum of ethyl alcohol

Pearson

Brauer

Drouin

2008

Journal of Molecular Spectroscopy

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“…[184,185] In ethanol, the two enantiomeric gauche forms are approximately 0.5 kJ mol À1 less stable than the trans form and interconvert rapidly, on a 10 ps time scale. [186] When two ethanol molecules form a hydrogen-bonded complex with well-defined acceptor and donor roles, the stereomutation is largely quenched [187] and a rich conformational diversity arises. Up to six enantiomeric pairs of dimer conformations might be observable in a supersonic jet expansion.…”

Section: Intramolecular Counterparts Of Chirality Inductionmentioning

confidence: 99%

Chirality Recognition between Neutral Molecules in the Gas Phase

2008

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Noncovalent interactions are particularly intriguing when they involve chiral molecules, because the interactions change in a subtle way upon replacing one of the partners by its mirror image. The resulting phenomena involving chirality recognition are relevant in the biosphere, in organic synthesis, and in polymer design. They may be classified according to the permanent or transient chirality of the interacting partners, leading to chirality discrimination, chirality induction, and chirality synchronization processes. For small molecules, high-level quantum chemical calculations for such processes are feasible. To provide reliable connections between theory and experiment, such phenomena are best studied in vacuum isolation at low temperature, using rotational, vibrational, electronic, and photoionization spectroscopy. We review these techniques and the results which have become available in recent years, with special emphasis on dimers of permanently chiral molecules and on the influence of conformational flexibility. Analogies between the microscopic mechanisms and macroscopic phenomena and between intra- and intermolecular cases are drawn.

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“…1,15 Ethanol exists in two conformers, the trans (e t ) and the gauche (e g ) form with e t being the lowest energy conformer. 39 As the trans conformer is more stable by 0.5 kJ mol À1 and relaxation from gauche to trans ethanol is efficient in supersonic expansions, it is expected that the complex with trans ethanol is preferentially observed 40,41 as long as this is not overcompensated by an enhanced stability of e g in the complex. When estimating this relative stability, it is not only important to compare the calculated complex stabilities, but also the ability of the theoretical method to reproduce the experimental monomer difference.…”

Section: B3lypmentioning

confidence: 99%