✦ LIBER ✦

A theoretical investigation of potential energy surfaces governing the photochemical tautomerization of 2-pyridone

✍ Scribed by Vincenzo Barone; Carlo Adamo

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 539 KB
Volume: 226
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00744-6

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✦ Synopsis

The kinetics and thermodynamics of lactam/lactim tautomerization in 2-pyridone through intramolecular proton transfer have been investigated for the lowest three singlet electronic states. All the energy extrema on the three surfaces have been located and the concerted reaction paths have been traced. Our results show that planar paths are followed in the ground and the first excited nf singlet, which are characterized by well-defined saddle points. Activation energies are large enough to preclude direct proton transfer, but the reverse process could be operative in the I& state. The concerted reaction path of the nti state shows an energy plateau in its central part, and it was not possible to locate a sharp saddle point. This opens up the possibility of a nonplanar path in this state.

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