GOMEZ ZAVAGLIA Andrea
Matrix Isolation FTIR Spectroscopic and Theoretical Study of Methyl Lactate
A. BORBA, A. GÓMEZ-ZAVAGLIA, L. LAPINSKI, R. FAUSTO
Lugar: Amsterdam; Año: 2004 vol. 36 p. 79 - 88
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, OCCO and OCOC 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.