The transition from simple to fractal basin boundary structure displayed by unimodal maps

Transition structure for the hydride tra

Transition structure for the hydride transfer reaction from formate anion to cyclopropenyl cation: a simple theoretical model for the reaction catalyzed by formate dehydrogenase

✍ O. Tapia; J. Andrés; R. Cardenas 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 511 KB

The transition structure (TS) for the reaction of formate anion with the hydride acceptor cyclopropenyl cation (CP' ) has been calculated with analytical gradients at an ab initio MO SCF level. The saddle point characterizing the reaction in vacuum was calculated with two basis sets: an extended (9s