A MICROWAVE STUDY OF METHYL PROPYL NITROSAMINE

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1993

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Ohio State University

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Abstract

As part of a larger investigation into the relationship between the structures of nitrosamines and their carcinogenicities, the microwave spectrum of methyl propyl nitrosamine, $CH_{3}N(NO)CH_{2}CH_{2}CH_{3}$, has been observed using a conventional Stark cell spectrometer. The spectrum has many weak lines and is dominated by a-type, R-branch pileups with $B+C = 2497$ MHz. Molecular modeling suggests that there are eight conformations with energies within 1 kcal/mol of the ground state. Only two of these conformations have $B+C$ values compatible with those observed. Both possible conformers have the nitrosyl oxygen eclipsing the N-methyl group. One conformation has a planar, all-anti configuration and the other has a gauche kink about the $N-C$ (methylene) bond. The latter conformer is analogous to that determined in a similar study of methyl ethyl $nitrosamine^{1}$. Work is underway to obtain the microwave spectrum of methyl propyl nitrosamine using a molecular beam electric resonance spectrometer and a pulsed beam Fourier transform spectrometer. Combining the spectra from these machines with that already obtained from the Stark cell spectrometer should provide insight into the structures and energetics of the various conformers.

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$^{1}$ Qi Lou, Robert K. Bohn, preceding paper
Author Institution: Department of Chemistry, Wesleyan University; Department of Chemistry, University of Connecticut

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