MNDO molecular orbital calculations have been employed to investigate limited reaction pathways and potential energy surfaces for a series of S , 2 reactions. Model calculations for X-+ CH,X ( X = H, F, OH, OCH,, and CN) indicate that the MNDO method gives qualitative agreement with ab initio studie
β¦ LIBER β¦
Potential energy surface of the SN2 reaction in hydrated clusters
β Scribed by Morokuma, Keiji
- Book ID
- 124057910
- Publisher
- American Chemical Society
- Year
- 1982
- Tongue
- English
- Weight
- 239 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0002-7863
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