title: FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12 K.
abstract: The FTIR spectra of a series of oxiranes were studied in Ar matrix at 12K. The interpretation of the spectra was accomplished on the basis of density functional theory calculations employing the 6-311++G(3df,3pd) basis set with the B3LYP functional. Potential energy distribution was carried out for each molecule employing the B3LYP/6-311++G(3df,3pd) force field and a non-redundant definition of internal coordinates. The study of the FTIR spectra led to the reassignment of some vibrational modes of the molecules. The FTIR spectrum of trifluoroepoxypropane measured in Ar matrix and its assignment is reported for the first time.
authors.affiliation: CNR-ISM, Istituto di Struttura della Materia, Via del Fosso del Cavaliere 100, 00133 Roma, Italy. Electronic address: lorenzo.gontrani@gmail.com.
authors.forename: L
authors.initials: L
authors.lastname: Gontrani
authors.affiliation: Dipartimento di Chimica, Università di Roma La Sapienza, P.le A. Moro 5, 00185 Roma, Italy.
authors.forename: S Nunziante
authors.initials: SN
authors.lastname: Cesaro
authors.affiliation: Dipartimento di Chimica e Tecnologie del Farmaco, Università Sapienza, P.le A. Moro 5, 00185 Roma, Italy; IOM-CNR, TASC Laboratory, Basovizza, Trieste, Italy.
authors.forename: S
authors.initials: S
authors.lastname: Stranges
authors.affiliation: Dipartimento di Chimica, Università di Roma La Sapienza, P.le A. Moro 5, 00185 Roma, Italy.
authors.forename: L
authors.initials: L
authors.lastname: Bencivenni
authors.affiliation: CASPUR, Via dei Tizii 6, 00185 Roma, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Pieretti
authors.affiliation: CASPUR, Via dei Tizii 6, 00185 Roma, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Pierett
mesh_terms: D001128:Argon / Q000737:chemistry*; D004852:Epoxy Compounds / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D004852:Epoxy Compounds; D001128:Argon
keywords: DFT calculations; FTIR spectra of oxiranes in argon matrix; P.E.D. analysis; Vibrational assignment