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Structure of trans-N-methylacetamide: planar or non-planar symmetry?

✍ Scribed by Noemi G. Mirkin; Samuel Krimm

Book ID
113258332
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
502 KB
Volume
334
Category
Article
ISSN
0166-1280

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Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF,O have been computed by ab initio methods (PMP4( SDTQ) and QCISD(T) with a 6-311 +G(2d) basis and full-valence CASSCFwith a 6-31ff basis), showing this '(n, R\*) state to be non-p