Ab initiocalculation of the hydration of organic cations and their associates with amines on the surface of kaolinite
β Scribed by Yu. I. Tarasevich; E. V. Aksenenko; V. E. Polyakov
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 193 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0040-5760
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The synthesis and crystal structures of guanidinium monofluorophosphate and hydrogen monofluorophosphates with the following cations: piperazinium, di-and triethylammonium, guanidinium, and dimethyluronium, are described and discussed. The structures of the acid salts consist of hydrogen-bonded HPO
Ab initio molecular orbital calculations at levels of theory beyond G2 have been used to study the structures, relative stabilities, ionization potentials and heats of formation of [0, P, H] neutral and cationic species, which are involved in the reactions of P+ with water in the gas phase. OPH('A"