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https://hdl.handle.net/10316/5124
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. | URI: | https://hdl.handle.net/10316/5124 | DOI: | 10.1016/j.vibspec.2004.03.004 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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