Details
Original language | English |
---|---|
Pages (from-to) | 1198-1203 |
Number of pages | 6 |
Journal | Chemistry - An Asian Journal |
Volume | 10 |
Issue number | 5 |
Publication status | Published - 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
- Biochemistry, Genetics and Molecular Biology(all)
- Biochemistry
- Chemistry(all)
- Organic Chemistry
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In: Chemistry - An Asian Journal, Vol. 10, No. 5, 01.05.2015, p. 1198-1203.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Chloromethane-water adduct
T2 - Rotational spectrum, weak hydrogen bonds, and internal dynamics
AU - Gou, Qian
AU - Spada, Lorenzo
AU - Lòpez, Juan Carlos
AU - Grabow, Jens Uwe
AU - Caminati, Walther
N1 - Publisher Copyright: © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
PY - 2015/5/1
Y1 - 2015/5/1
N2 - 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.
AB - 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.
KW - atmospheric chemistry
KW - hyperfine structure
KW - internal dynamics
KW - molecular complex
KW - rotational spectroscopy
KW - weak hydrogen bond
UR - http://www.scopus.com/inward/record.url?scp=85027938586&partnerID=8YFLogxK
U2 - 10.1002/asia.201500013
DO - 10.1002/asia.201500013
M3 - Article
AN - SCOPUS:85027938586
VL - 10
SP - 1198
EP - 1203
JO - Chemistry - An Asian Journal
JF - Chemistry - An Asian Journal
SN - 1861-4728
IS - 5
ER -