APPLICATION OF NORMAL COORDINATE CALCULATIONS TO CONFORMATIONAL ANALYSIS
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Ohio State UniversityAbstract:
Normal coordinate calculations have been used to show that the preferred conformer of trans-methyldiazene ($CH_{3}$-N=N-H) is the S (staggered) rotamer (in-plane CH bond trans to N=N bond). This finding is the consequence of fitting a 22-parameter potential function to the 56 observed fundamental of the $d_{0}$, $d_{1}$, $d_{3}$ and $d_{4}$ isotopic species. The backward elimination $strategy^{1}$ was used to guide the separate refinements of the S and E (eclipsed) rotamers. A similar treatment is being applied to cis-dimethyldiazene, for which an ab initio calculation has predicted a lowest energy for the SS $conformer.^{2}$ Results of fitting potential functions to SS and EE conformers will be reported.
Description:
$^{1}$ R. A. R. Pearce and I. W. Levin, J. Chem. Phys. 70, 370 (1979). $^{2}$ E. Flood, P. Pulay and J. E. Boggs, J. Mol, Struct. 50, 355 (1978).
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1979-WB-09Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.