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An SCF and CI Study of the 1,3 Shift in the HXCHY⇌XCHYH Isoelectronic Series: X, YCH2, NH, and O

✍ Scribed by Raymond A. Poirier; Dariush Majlessi; Theresa J. Zielinski

Publisher: John Wiley and Sons
Year: 1986
Tongue: English
Weight: 740 KB
Volume: 7
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540070409

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✦ Synopsis

Ab initio molecular orbital calculations at SCF level with the 3-21G, 6-31G, and 6-31G** basis sets and CI level with the 6-31G basis set have been carried out for an isoelectronic series HX-CH=Y and X=CH-YH, where X, Y can be CH2, NH, and 0. Optimized structures (3-21G and 6-31G**) for both tautomers and the 1,3 hydrogen shift transition states are reported. The relative stabilities of the isomers and the barriers of the 1,3 shift are discussed in terms of proton affinities and bond orders. It is shown that both the relative stabilities of the tautomers and the relative barrier heights can be explained qualitatively using simple proton affinity arguments and that the barrier heights are quantitatively related to bond orders.

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