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.
Campetella, M. (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 Lorenzo
Writing – Original Draft Preparation
2016
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
