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STRUCTURE OF THE SEVOFLURANE-BENZENE COMPLEX AS DETERMINED BY CHIRPED-PULSE FTMW SPECTROSCOPY

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Title: STRUCTURE OF THE SEVOFLURANE-BENZENE COMPLEX AS DETERMINED BY CHIRPED-PULSE FTMW SPECTROSCOPY
Creators: Seifert, Nathan A.; Zaleski, Daniel P.; Neill, Justin L.; Pate, Brooks H.; Lesarri, Alberto; Vallejo, Montserrat; Cocinero, Emilio J.; Castano, Fernando
Issue Date: 2012
Publisher: Ohio State University
Abstract: Following previous microwave studies on sevoflurane monomer by Suenram \textit{et al.} and Vega-Toribio \textit{et al.} we report the broadband rotational spectrum of sevoflurane clustered with benzene. The structure assigned is consistent with a C-H$\cdots\pi$ interaction between the benzene ring and the (CF$_3$)$_2$C-H hydrogen on sevoflurane. The spectrum of this species is complicated by the six-fold internal rotation of the benzene ring over the C$_1$ framework of sevoflurane. The six-fold tunneling falls into a high effective barrier case where there are several bound torsional levels. The tunneling spectrum has been successfully analyzed using the BELGI internal rotation program and a barrier to internal rotation of the benzene against sevoflurane of 32.5 cm$^{-1}$ has been determined. Structural information about the complex has been obtained by studying the complex of sevoflurane with benzene-\textit{d$_1$}. For this complex, six unique isomers are observed making it possible to determine the positions of the benzene H-atoms in the complex. Combination of these hydrogen r$_s$ positions with the sevoflurane monomer r$_s$ coordinates reported by Lesarri \textit{et al.} results in a substitution structure in excellent agreement with the ab initio results. Finally, initial microwave results on two sevoflurane dimer species will also be presented.
Description: Author Institution: Department of Chemistry, University of Virginia, McCormick Rd.; Charlottesville, VA 22904-4319; Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, E-47011 Valladolid, Spain; Departamento de Quimica Fisica, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco (UPV/EHU), Campus de Leioa, Ap. 644, E-48080 Bilbao, Spain
URI: http://hdl.handle.net/1811/52610
Other Identifiers: 2012-MH-13
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