Pathways of the reaction of nucleophilic addition of ammonia to formaldehyde in the gas phase and in the complex with formic acid:ab initiocalculations
β Scribed by R. M. Minyaev
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 721 KB
- Volume
- 47
- Category
- Article
- ISSN
- 1573-9171
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π SIMILAR VOLUMES
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## Abstract __The effect of a single water molecule on the reaction mechanism of the gasβphase reaction between formic acid and the hydroxyl radical was investigated with highβlevel quantum mechanical calculations using DFTβB3LYP, MP2 and CCSD(T) theoretical approaches in concert with the 6β311+G(2