Details
| Original language | English |
|---|---|
| Pages (from-to) | 9624-9631 |
| Number of pages | 8 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 12 |
| Issue number | 33 |
| Publication status | Published - 2010 |
Abstract
Most of the volatile haloorganic compounds used as anesthetics exhibit a heavy-atom frame large enough to allow for conformational changes. Even in the absence of directed intermolecular interactions, only some or just one of the possible conformations might have an appreciable abundance. In this realm, the structure of the anesthetic haloether sevoflurane (CH2F-O-CH(CF3)2) has been resolved using Fourier-transform microwave (FT-MW) spectroscopy in a supersonic-jet expansion. In isolated conditions sevoflurane adopts a single conformation characterized by a gauche fluoromethoxy group and a near-symmetric orientation of the isopropyl group with respect to the ether plane (cis H-Cipr-O-CF). Substitution and effective structures have been calculated from the rotational spectra of all 13C and 18O monosubstituted isotopic species observed in natural abundance. The electric dipole moment components were determined from additional Stark effect measurements. The experimental structures and rotational data are compared with those obtained from supporting ab initio predictions using MP2 calculations and the B3LYP hybrid functional.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Physical Chemistry Chemical Physics, Vol. 12, No. 33, 2010, p. 9624-9631.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The conformational landscape of the volatile anesthetic sevoflurane
AU - Lesarri, Alberto
AU - Vega-Toribio, Alicia
AU - Suenram, Richard D.
AU - Brugh, Dale J.
AU - Grabow, Jens Uwe
PY - 2010
Y1 - 2010
N2 - Most of the volatile haloorganic compounds used as anesthetics exhibit a heavy-atom frame large enough to allow for conformational changes. Even in the absence of directed intermolecular interactions, only some or just one of the possible conformations might have an appreciable abundance. In this realm, the structure of the anesthetic haloether sevoflurane (CH2F-O-CH(CF3)2) has been resolved using Fourier-transform microwave (FT-MW) spectroscopy in a supersonic-jet expansion. In isolated conditions sevoflurane adopts a single conformation characterized by a gauche fluoromethoxy group and a near-symmetric orientation of the isopropyl group with respect to the ether plane (cis H-Cipr-O-CF). Substitution and effective structures have been calculated from the rotational spectra of all 13C and 18O monosubstituted isotopic species observed in natural abundance. The electric dipole moment components were determined from additional Stark effect measurements. The experimental structures and rotational data are compared with those obtained from supporting ab initio predictions using MP2 calculations and the B3LYP hybrid functional.
AB - Most of the volatile haloorganic compounds used as anesthetics exhibit a heavy-atom frame large enough to allow for conformational changes. Even in the absence of directed intermolecular interactions, only some or just one of the possible conformations might have an appreciable abundance. In this realm, the structure of the anesthetic haloether sevoflurane (CH2F-O-CH(CF3)2) has been resolved using Fourier-transform microwave (FT-MW) spectroscopy in a supersonic-jet expansion. In isolated conditions sevoflurane adopts a single conformation characterized by a gauche fluoromethoxy group and a near-symmetric orientation of the isopropyl group with respect to the ether plane (cis H-Cipr-O-CF). Substitution and effective structures have been calculated from the rotational spectra of all 13C and 18O monosubstituted isotopic species observed in natural abundance. The electric dipole moment components were determined from additional Stark effect measurements. The experimental structures and rotational data are compared with those obtained from supporting ab initio predictions using MP2 calculations and the B3LYP hybrid functional.
UR - http://www.scopus.com/inward/record.url?scp=77955913464&partnerID=8YFLogxK
U2 - 10.1039/c002123g
DO - 10.1039/c002123g
M3 - Article
AN - SCOPUS:77955913464
VL - 12
SP - 9624
EP - 9631
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 33
ER -