Chloromethane-water adduct: Rotational spectrum, weak hydrogen bonds, and internal dynamics

Research output: Contribution to journalArticleResearchpeer review

Authors

  • Qian Gou
  • Lorenzo Spada
  • Juan Carlos Lòpez
  • Jens Uwe Grabow
  • Walther Caminati

External Research Organisations

  • University of Bologna
  • Universidad de Valladolid
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Details

Original languageEnglish
Pages (from-to)1198-1203
Number of pages6
JournalChemistry - An Asian Journal
Volume10
Issue number5
Publication statusPublished - 1 May 2015

Abstract

The rotational spectra of four isotopologues of the 1:1 complex between chloromethane and water revealed the presence of only one rotamer in a pulsed jet expansion. The two subunits are linked through two weak hydrogen bonds, O-H⋯Cl (RH⋯Cl=2.638(2) Å) and C-H⋯O (RH⋯O=2.501(2) Å), forming a five-membered ring. All transitions display the hyperfine structure due to the 35Cl (or 37Cl) nuclear quadrupole effects. Dynamical features in the spectrum are caused by two large-amplitude motions. Each component line appears as an asymmetric doublet with a relative intensity ratio of 1:3. The splittings led to the determination of barrier to internal rotation of water around its symmetry axis, V2=320(10) cm-1. Finally, an unexpected small value of the inertial defect (-0.96 uÅ2 rather than -3.22 uÅ2) allowed the estimation of the barrier to the internal rotation of the CH3 group, V3≈8 cm-1.

Keywords

    atmospheric chemistry, hyperfine structure, internal dynamics, molecular complex, rotational spectroscopy, weak hydrogen bond

ASJC Scopus subject areas

Cite this

Chloromethane-water adduct: Rotational spectrum, weak hydrogen bonds, and internal dynamics. / Gou, Qian; Spada, Lorenzo; Lòpez, Juan Carlos et al.
In: Chemistry - An Asian Journal, Vol. 10, No. 5, 01.05.2015, p. 1198-1203.

Research output: Contribution to journalArticleResearchpeer review

Gou Q, Spada L, Lòpez JC, Grabow JU, Caminati W. Chloromethane-water adduct: Rotational spectrum, weak hydrogen bonds, and internal dynamics. Chemistry - An Asian Journal. 2015 May 1;10(5):1198-1203. doi: 10.1002/asia.201500013
Gou, Qian ; Spada, Lorenzo ; Lòpez, Juan Carlos et al. / Chloromethane-water adduct : Rotational spectrum, weak hydrogen bonds, and internal dynamics. In: Chemistry - An Asian Journal. 2015 ; Vol. 10, No. 5. pp. 1198-1203.
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abstract = "The rotational spectra of four isotopologues of the 1:1 complex between chloromethane and water revealed the presence of only one rotamer in a pulsed jet expansion. The two subunits are linked through two weak hydrogen bonds, O-H⋯Cl (RH⋯Cl=2.638(2) {\AA}) and C-H⋯O (RH⋯O=2.501(2) {\AA}), forming a five-membered ring. All transitions display the hyperfine structure due to the 35Cl (or 37Cl) nuclear quadrupole effects. Dynamical features in the spectrum are caused by two large-amplitude motions. Each component line appears as an asymmetric doublet with a relative intensity ratio of 1:3. The splittings led to the determination of barrier to internal rotation of water around its symmetry axis, V2=320(10) cm-1. Finally, an unexpected small value of the inertial defect (-0.96 u{\AA}2 rather than -3.22 u{\AA}2) allowed the estimation of the barrier to the internal rotation of the CH3 group, V3≈8 cm-1.",
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AU - Gou, Qian

AU - Spada, Lorenzo

AU - Lòpez, Juan Carlos

AU - Grabow, Jens Uwe

AU - Caminati, Walther

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