The X-ray diffraction spectra of liquid chloromethyl-oxirane (ClMO) and chloromethyl-thiirane (ClMT) have been recorded for the first time. The interpretation of X-ray measurements was based on ab initio molecular dynamics simulations at finite temperature conditions. Both liquids show conformational equilibrium, which is discussed in terms of Gauche-2, Gauche-1 and Cis structures. The occurrence of the various forms estimated from X-ray and AIMD data has been compared with spectroscopy data from the literature, with the FTIR spectra of the liquids newly recorded in this work, and with theoretical in vacuo calculations. (C) 2016 Elsevier B.V. All rights reserved.

Campetella, M., Bencivenni, L., Caminiti, R., Zazza, C., Di Trapani, S., Martino, A., et al. (2016). Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: a joint experimental and quantum chemical study. CHEMICAL PHYSICS, 473, 24-31 [10.1016/j.chemphys.2016.03.027].

Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: a joint experimental and quantum chemical study

Gontrani, L
2016-01-01

Abstract

The X-ray diffraction spectra of liquid chloromethyl-oxirane (ClMO) and chloromethyl-thiirane (ClMT) have been recorded for the first time. The interpretation of X-ray measurements was based on ab initio molecular dynamics simulations at finite temperature conditions. Both liquids show conformational equilibrium, which is discussed in terms of Gauche-2, Gauche-1 and Cis structures. The occurrence of the various forms estimated from X-ray and AIMD data has been compared with spectroscopy data from the literature, with the FTIR spectra of the liquids newly recorded in this work, and with theoretical in vacuo calculations. (C) 2016 Elsevier B.V. All rights reserved.
2016
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - CHIMICA FISICA
English
Con Impact Factor ISI
Chloromethyl-oxirane; Chloromethyl-thiirane; ADXD; Conformational stability; DFT; Molecular dynamics
Campetella, M., Bencivenni, L., Caminiti, R., Zazza, C., Di Trapani, S., Martino, A., et al. (2016). Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: a joint experimental and quantum chemical study. CHEMICAL PHYSICS, 473, 24-31 [10.1016/j.chemphys.2016.03.027].
Campetella, M; Bencivenni, L; Caminiti, R; Zazza, C; Di Trapani, S; Martino, A; Gontrani, L
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/294714
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