The conformational landscape of the volatile anesthetic sevoflurane
Literature Information
Alberto Lesarri, Alicia Vega-Toribio, Richard D. Suenram, Dale J. Brugh, Jens-Uwe Grabow
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.
Related Literature
The structure of nanotubes formed by diphenylalanine, the core recognition motif of Alzheimer's β-amyloid polypeptide
Carl Henrik Görbitz
DOI: 10.1039/B603080G
An organocatalytic approach to the core of eunicellin
Ryan Gilmour, Timothy J. Prior
DOI: 10.1039/B709322E
Assembly of nanosize metallic particles and molecular wires on electrode surfaces
Yoshinori Yamanoi, Hiroshi Nishihara
DOI: 10.1039/B703342G
Emerging host–guest chemistry of synthetic nanotubes
Dmitry M. Rudkevich
DOI: 10.1039/B704231K
Tandem pinacol coupling–rearrangement of aromatic aldehydes with hydrogen catalyzed by a combination of a platinum complex and a polyoxometalate
Olena Branytska, Linda J. W. Shimon, Ronny Neumann
DOI: 10.1039/B710100G
Control of ionic conductivity of ionic liquid/photoresponsive poly(amide acid) gels by photoirradiation
Masahiro Tamada, Toshiyuki Watanabe, Kazuyuki Horie, Hiroyuki Ohno
DOI: 10.1039/B705060G
Taming the free radical shrew – learning to control homolytic reactions at higher heteroatoms
DOI: 10.1039/B608150A
Si nanowire semisphere-like ensembles as field emitters
Xiaosheng Fang, Yoshio Bando, Changhui Ye, Guozhen Shen, Ujjal K. Gautam, Chengchun Tang, Dmitri Golberg
DOI: 10.1039/B701113J
You might also like
How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?
Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...
What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?
Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...
Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?
Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...
Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?
Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...
Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?
Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...
Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?
(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...
How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?
(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...
What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?
Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...
What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?
6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...
Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?
3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![4-chloro-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide structure 4-chloro-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide structure](https://static.chemtradehub.com/structs/110/1100318-47-5-127d.webp)
![4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinate structure 4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinate structure](https://static.chemtradehub.com/structs/169/16948-38-2-c88f.webp)
methanone structure [4-(Hydroxymethyl)phenyl](phenyl)methanone structure](https://static.chemtradehub.com/structs/814/81449-01-6-786d.webp)
![L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure](https://static.chemtradehub.com/structs/177/177943-89-4-6312.webp)
