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Wiley, Angewandte Chemie International Edition, 12(53), p. 3210-3213, 2014

DOI: 10.1002/anie.201309848

Wiley, Angewandte Chemie, 12(126), p. 3274-3277, 2014

DOI: 10.1002/ange.201309848

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Probing the CH⋅⋅⋅π Weak Hydrogen Bond in Anesthetic Binding: The Sevoflurane-Benzene Cluster

Journal article published in 2014 by Nathan A. Seifert, Daniel P. Zaleski, Cristóbal Pérez ORCID, Justin L. Neill, Brooks H. Pate, Montserrat Vallejo-López, Alberto Lesarri ORCID, Emilio J. Cocinero ORCID, Fernando Castaño, Isabelle Kleiner
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This paper is available in a repository.

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Abstract

Cooperativity between weak hydrogen bonds can be revealed in molecular clusters isolated in the gas phase. Here we examine the structure, internal dynamics, and origin of the weak intermolecular forces between sevoflurane and a benzene molecule, using multi-isotopic broadband rotational spectra. This heterodimer is held together by a primary CH⋅⋅⋅π hydrogen bond, assisted by multiple weak CH⋅⋅⋅F interactions. The multiple nonbonding forces hinder the internal rotation of benzene around the isopropyl CH bond in sevoflurane, producing detectable quantum tunneling effects in the rotational spectrum.