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Missing conformers. Comparative study of conformational cooling in cyanoacetic ...
Reva, I. D.; Stepanian, S. G.; Adamowicz, L.; Fausto, R.A comparative conformational study of two related systems, methyl cyanoacetate (MCA) and cyanoacetic acid (CAA), is presented. Ab initio calculations predicted that both systems have two nearly isoenergetic conformers separated by similar low energy barriers (about 3 kJ mol-1). In xenon matrixes deposited at temperatures above 40 K for MCA and above 20 K for CAA only one conformer was observed for each of the t...
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers
Stepanian, S.G.; Reva, I.D.; Radchenko, E.D.; Rosado, M.T.S.; Duarte, M.L.T.S.; Fausto, R.; Adamowicz*†, L.The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional theory (DFT) calculations of IR frequencies and intensities with extended basis sets were perform...
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