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dc.creatorBour, P.en_US
dc.creatorMalon, Petren_US
dc.creatorTam, C. N.en_US
dc.creatorKeiderling, T. A.en_US
dc.date.accessioned2006-06-15T18:54:49Z
dc.date.available2006-06-15T18:54:49Z
dc.date.issued1993en_US
dc.identifier1993-TD-8en_US
dc.identifier.urihttp://hdl.handle.net/1811/18627
dc.descriptionAuthor Institution: Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences; Department of Chemistry., University of Illinois at Chicagoen_US
dc.description.abstractWe have carried out a number of ab initio magnetic field perturbation (MFP) calculations of the VCD spectra for some model amide containing systems. We have new IR, Raman and VCD data for a cyclic 5-member Iactam ring. 5-methylpyrrolidinone. These spectra will be compared to MFP calculations carried out on energy optimized conformations of the same molecule at the 4-31G and $6-31G^{\ast \ast}$ levels using scaled ab initio force fields. In addition, we have simulated the VCD spectra of polypeptides constrained to $\alpha$-helical. $\beta$-sheet, $3_{10}-$ helical and Pro II helical geometries. These 4-31G level MFP computations on a dipeptide have exceptional agreement with the experimental data previously obtained on model polypeptides in these conformational forms.en_US
dc.format.extent85203 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCALCULATIONS OF VIBRATIONAL (IR) CIRCULAR DICHROISM INTENSITIES FOR AMIDE CONTAINING MOLECULESen_US
dc.typearticleen_US


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