Ethanol dimer: Observation of three new conformers by broadband rotational spectroscopy

Abstract

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The role of secondary interactions on the preferred conformers of the fenchone–ethanol complex

“…44 The balance between intra-and intermolecular forces drives ethanol to change its conformational preferences from the trans conformer preferred in bare ethanol 26 . This change has also been observed in other complexes of ethanol where secondary interactions are established in addition to the primary hydrogen bond 28,29,27,30,35 . In complexes where there are no secondary interactions the preference for trans ethanol is maintained 45 .…”

“…On first inspection the broadband rotational spectrum of fenchone-ethanol in the 2-8 GHz range seems to contain just a few hundred lines corresponding to several species previously identified, including bare fenchone 10 , ethanol dimer 30 , ethanolwater 35 , and fenchone-water complexes 36 (see Fig. 5 (left)).…”

“…The two gauche forms of ethanol are equivalent and they interconvert through a tunnelling motion 26 . However, when ethanol interacts with another molecule through a hydrogen bond this tunnelling motion is prevented and the two gauche forms become distinguishable [27][28][29][30] . This enables probing of chirality recognition or enantioselectivity, that is, whether there is a preference for forming a homochiral (RR or SS) or a heterochiral (RS or SR) complex.…”

Binding Site Switch by Dispersion Interactions: Rotational Signatures of Fenchone–Phenol and Fenchone–Benzene Complexes

“…99 %) were used to record the broadband microwave spectrum of the fenchone-phenol complex using our CP-FTMW spectrometer operating in the 2-8 GHz frequency range. [16,51] Fenchone was placed in ab espoke heating nozzle inside the vacuum chamber at at emperature of around 358 Ka nd phenol was placed in ah eating reservoir in the injection line outside the chamber.O ptimal signals were obtained when phenol was gently heated to 313 K. Both fenchone and phenol were seeded in neon at 5bar and conducted to the vacuum chamber where they adiabatically expanded to form as upersonic jet. Complexes were produced by collisions at the beginning of the supersonic expansion, and they were subsequently polarized by four chirped microwave pulses of 4 msd uration each.…”

Molecular Isomerization in n-Propanol Dimers

“…Clusterization processes are intensively studied with different experimental and theoretical techniques [3][4][5][6][7][8][9][10][11][12][13][14]. In addition to the formation of molecular structures with various sizes, the important role in investigations of a cluster structure of alcohols is played by the molecular isomerization [15][16][17][18][19][20][21][22][23][24]. Each molecule of monohydric alcohol with more than one atom of carbon can be found in different conformations.…”