✦ LIBER ✦
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
✍ Scribed by O. Tapia; J. Andrés
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 569 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
A simple procedure to help cdculste transition-state US) structures of complcs chemical systems is proposed and tested. For the wscs studied in this laboratory, substantial gains in computer CPU time have been obtained. As an esamplc, the TS structures for the intrumolecular mechanism corresponding to the 1.3~hydrosyl shift occurring in (CfI&-C(OII)-C%CII is calculated. STO-3C, 4-31G and 4-21C basis sets have been used to rcprcsenr the wavefunction of tbepround clcctronic state. Invariance of the prcscnt TS structure to clr~ngcs in basis set has been found.