# AB INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR DICHROISM SPECTRA USING MP2 FORCE FIELDS: ASSIGNMENT OF THE VIBRATIONAL SPECTRA OF 2-OXETANONE, 4-METHYL AND 3-METHYL-2-OXETANONE

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 Title: AB INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR DICHROISM SPECTRA USING MP2 FORCE FIELDS: ASSIGNMENT OF THE VIBRATIONAL SPECTRA OF 2-OXETANONE, 4-METHYL AND 3-METHYL-2-OXETANONE Creators: Chabalowski, Cary F.; Jalkanen, K. J.; Devlin, J. Paul; Stephens, P. J. Issue Date: 1991 Publisher: Ohio State University Abstract: The vibrational absorption spectra of 2-oxetanone, and its 4- and 3-methyl derivatives and the vibrational circular dichroism (VCD) spectra of 4- and 3-methyl-oxetanone are predicted using harmonic force fields calculated at the MP2 level of approximation. The results are compared with the predictions of SCF harmonic force fields and with available experimental data. The spectra calculated using 6-31$G^{*}$ and 6 -31$G^{**}$ MP2 force fields lead to nearly unambiguous assignment of the experimental spectra of 2-oxetanone, 4-methyl-2-oxetanone and 3-methyl-2-oxetanone."" Description: Author Institution: U.S. Army Ballistic Research Laboratory; Department of Chemistry, University of Southern California URI: http://hdl.handle.net/1811/12540 Other Identifiers: 1991-TF'-4