title: Probing the C-H⋅⋅⋅π weak hydrogen bond in anesthetic binding: the sevoflurane-benzene cluster.
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.
authors: Department of Chemistry, University of Virginia, McCormick Road, Charlottesville, VA 22904 (USA) http://faculty.virginia.edu/bpate-lab/
authors: Nathan A
authors: NA
authors: Seifert
authors: Daniel P
authors: DP
authors: Zaleski
authors: Cristóbal
authors: C
authors: Pérez
authors: Justin L
authors: JL
authors: Neill
authors: Brooks H
authors: BH
authors: Pate
authors: Montserrat
authors: M
authors: Vallejo-López
authors: Alberto
authors: A
authors: Lesarri
authors: Emilio J
authors: EJ
authors: Cocinero
authors: Fernando
authors: F
authors: Castaño
authors: Isabelle
authors: I
authors: Kleiner
mesh_terms: D001554:Benzene / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008738:Methyl Ethers / Q000737:chemistry*; D000077149:Sevoflurane
chemical_list: D008738:Methyl Ethers; D000077149:Sevoflurane; D006859:Hydrogen; D001554:Benzene
keywords: anesthetics; noncovalent interactions; rotational spectroscopy; weak hydrogen bonding