The FTIR spectra of a series of oxiranes were studied in Ar matrix at 12 K. 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/6-31 1++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. (C) 2013 Elsevier B.V. All rights reserved.

Gontrani, L., Cesaro, S.n., Stranges, S., Bencivenni, L., Pierett, A. (2014). FTIR spectra and density functional theory PED assignments of oxiranes in Ar matrix at 12 K. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 120, 558-567 [10.1016/j.saa.2013.12.005].

FTIR spectra and density functional theory PED assignments of oxiranes in Ar matrix at 12 K

Gontrani, L.
Writing – Original Draft Preparation
;
2014-01-01

Abstract

The FTIR spectra of a series of oxiranes were studied in Ar matrix at 12 K. 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/6-31 1++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. (C) 2013 Elsevier B.V. All rights reserved.
2014
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - CHIMICA FISICA
English
FTIR spectra of oxiranes in argon matrix
DFT calculations
Vibrational assignment
PED analysis
Gontrani, L., Cesaro, S.n., Stranges, S., Bencivenni, L., Pierett, A. (2014). FTIR spectra and density functional theory PED assignments of oxiranes in Ar matrix at 12 K. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 120, 558-567 [10.1016/j.saa.2013.12.005].
Gontrani, L; Cesaro, Sn; Stranges, S; Bencivenni, L; Pierett, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/294534
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