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Conformational Space and Vibrational Spectra of Methyl 4-Chloro-5-phenyl-1,3-ox...

Methyl 4-chloro-5-phenyl-1,3-oxazole-2-carboxylate (MCPOC) has been synthesized and isolated in cryogenic matrices (argon and xenon). FTIR spectroscopy studies on the matrix isolated compound, supported by DFT(B3LYP)/6-311++G(d,p) calculations, allow for the identification of two low-energy conformers (I and II) of the molecule, which differ from each other in the orientation of the ester group relative to the ...