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AB INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR DICHROISM SPECTRA USING MP2 FORCE FIELDS: CONFORMATIONAL ANALYSIS OF METHYL GLYCOLATE AND METHYL LACTATE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/12541

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Title: AB INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR DICHROISM SPECTRA USING MP2 FORCE FIELDS: CONFORMATIONAL ANALYSIS OF METHYL GLYCOLATE AND METHYL LACTATE
Creators: Bursi, R.; Devlin, J. Paul; Chabalowski, Cary F.; Stephens, P. J.
Issue Date: 1991
Abstract: The vibrational absorption spectra of methyl glycolate and lactate and the vibrational circular dichroism (VCD) spectrum of methyl lactate are predicted for several conformers of each molecule using harmonic force fields calculated at the MP2 level of approximation. The results are compared with available experimental spectra. The spectra calculated using 6-31$G^{*}$ or 6-31$G^{**}$ MP2 force fields permit the dominant solution conformers of methyl glycolate and lactate to be unambiguously identified.
URI: http://hdl.handle.net/1811/12541
Other Identifiers: 1991-TF'-5
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