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Title: Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate
Authors: Borba, Ana 
Gómez-Zavaglia, Andrea 
Lapinski, Leszek 
Fausto, R. 
Keywords: Methyl lactate; Conformational analysis; Matrix isolation; FTIR spectroscopy; DFT(B3LYP) and MP2 calculations
Issue Date: 2004
Citation: Vibrational Spectroscopy. 36:1 (2004) 79-88
Abstract: Methyl lactate [CH(CH3)OHC(=O)OCH3] conformational space was investigated by extensive DFT/B3LYP/6-311++G(d,p) and MP2/6-31++G(d,p) calculations and matrix-isolation FTIR spectroscopy in argon and xenon matrices. From the seven different conformers predicted by the calculations, two forms (the most stable conformers yielded by the calculations: SsC and GskC, where the letters refer to the conformations assumed by the HOCC, OCC=O and O=COC dihedrals, respectively) were observed and characterized spectroscopically. Conformer interconversion pathways were also theoretically investigated. The low calculated barrier associated with the G'sk'C-->GskC conversion (~1 kJ mol-1) explains the absence of the third most stable form (G'sk'C) of methyl lactate in low-temperature matrices. Deposition of methyl lactate at different temperatures, together with the theoretical data, aided to the full assignment of the observed spectra.
DOI: 10.1016/j.vibspec.2004.03.004
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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