✦ LIBER ✦

An ab initio study of the stationary structures of the major gas-phase tautomer of adenine

✍ Scribed by Noel V. Riggs

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 266 KB
Volume: 177
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)85081-7

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✦ Synopsis

The equilibrium structure of the major gas-phase tautomer of adenine is confirmed as being essentially planar, and it is shown that a reported second minimum is, in fact, one of a pair of transition structures for internal rotation of the amino group about the C-NH2 bond. Barrier heights for such rotation are reported at various levels up to MP2/6-3 lG*//3-2 lG( H2N*) and prove to be much greater than the corresponding values for aniline.

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