Hydrated carbonium ions as possible nitrosamine metabolites: An ab initio study
β Scribed by Christopher A. Reynolds; Colin Thomson
- Book ID
- 104582149
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 426 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ah initlo calculations are reported For the systems .ti(H20)~' and Cu(H~0)z' with n up to 7. Tine cdcul2ted binding ene&s increase monotically up 10 ,I = 6, v&h equal binding energ& for IL = 6 2nd 7 foi Z& Al"'cation. AR estimate of the enihalpy of hydration of M3' \_ IS given, based on model calcuh
Ab initio MO caIcuiations were performed for compIeses between HCI and NH3, CH3NHz, (CH3&NH and (CHJ)$X. SCF geometry optimization for the latter three complcscs gives doubte-minimum potential surfaces, which bccomc singtcminimum surfaces wlm~ electron correlation is considered. It is proposed that