Literature DB >> 26325657

Hydrogen bonding in the ethanol-water dimer.

Ian A Finneran1, P Brandon Carroll, Marco A Allodi, Geoffrey A Blake.   

Abstract

We report the first rotational spectrum of the ground state of the isolated ethanol-water dimer using chirped-pulse Fourier transform microwave spectroscopy between 8-18 GHz. With the aid of isotopic substitutions, and ab initio calculations, we identify the measured conformer as a water-donor/ethanol-acceptor structure. Ethanol is found to be in the gauche conformation, while the monomer distances and orientations likely reflect a cooperation between the strong (O-HO) and weak (C-HO) hydrogen bonds that stabilizes the measured conformer. No other conformers were assigned in an argon expansion, confirming that this is the ground-state structure. This result is consistent with previous vibrationally-resolved Raman and infrared work, but sheds additional light on the structure, due to the specificity of rotational spectroscopy.

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Year:  2015        PMID: 26325657     DOI: 10.1039/c5cp03589a

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  4 in total

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Authors:  Marco A A Viana; Regiane C M U Araújo; José A Maia Neto; Henrique C Chame; Arquimedes M Pereira; Boaz G Oliveira
Journal:  J Mol Model       Date:  2017-03-11       Impact factor: 1.810

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3.  Hydrogen Bonding in the Dimer and Monohydrate of 2-Adamantanol: A Test Case for Dispersion-Corrected Density Functional Methods.

Authors:  Marcos Juanes; Rizalina Tama Saragi; Cristóbal Pérez; Luca Evangelisti; Lourdes Enríquez; Martín Jaraíz; Alberto Lesarri
Journal:  Molecules       Date:  2022-04-17       Impact factor: 4.927

4.  Structures, intermolecular interactions, and chemical hardness of binary water-organic solvents: a molecular dynamics study.

Authors:  Sonia M Aguilera-Segura; Francesco Di Renzo; Tzonka Mineva
Journal:  J Mol Model       Date:  2018-09-22       Impact factor: 1.810

  4 in total

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