A simple protocol to help calculate saddle points. Transition-state structures for the Meyer—Schuster reaction in non-aqueous media: An ab initio MO study

A simple procedure to help calculate transition-state (TS) structures of complex chemical systems is proposed and tested. For the cases studied in this laboratory, substantial gains in computer CPU time have been obtained. As an example, the TS structures for the intramolecular mechanism corresponding to the 1,3-hydroxyl shift occurring in (CH₃)₂C(OH) CCH is calculated. STO-3G, 4-31G and 4-21G basis sets have been used to represent the wavefunction of the ground electronic state. Invariance of the present TS structure to changes in basis set has been found.