In this study, we describe the results of ab initio (HF and MP2) and MNDO-PM3 calculations on the model reactions of unstabilized (Me 3 Pβ«Χ‘β¬CH-CH 3 ), semistabilized (Me 3 Pβ«Χ‘β¬CH-CΟ΅CH), and stabilized (Me 3 Pβ«Χ‘β¬CH-CΟ΅N) ylides with acetaldehyde to form their respective Z and E olefins and trimethylph
MNDO/PM3 study of the mechanism of a model reaction between methane and Br+cation
β Scribed by A. L. Chistyakov; I. V. Stankevich; N. P. Gambaryan; I. S. Akhrem
- Book ID
- 105596106
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 300 KB
- Volume
- 47
- Category
- Article
- ISSN
- 1573-9171
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## Abstract We have shown that the MNDOβPM3 semiempirical molecular orbital method is capable of yielding calculated structures of oxaphosphetanes and ylides that are comparable with the experimentally known structures. The MNDOβPM3 method also reproduces the geometric and thermodynamic parameters
A reaction field theory, combined with the MNDO, AM1, and PM3 molecular orbital methods, was applied to hydration phenomena of metal cationic species. The first hydration shell was treated explicitly by using a supermolecular model, [M(H,O),]"+, and its surrounding medium was described with a contin