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Theoretical study of hydrophosphonylation of aldehydes catalyzed by acid in water |
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| รหัสดีโอไอ | |
| Title | Theoretical study of hydrophosphonylation of aldehydes catalyzed by acid in water |
| Creator | Kanchana Dulya |
| Contributor | Vithaya Ruangpornvisuti |
| Publisher | Chulalongkorn University |
| Publication Year | 2549 |
| Keyword | Hydrophosphonylation, Aldehydes, Acids, Quantum theory |
| Abstract | The geometrical optimizations of all involved species in conversions of aldehydes to alpha-hydroxy phosphonate derivatives were carried out using the B3LYP/6-31G(d) and B3LYP/6-311+G(d,p) methods. Mechanisms of these conversion reactions in acid-catalyzed solutions in terms of energetic and thermodynamic properties are reported. Rate constants at 298.15 K, determining-steps, in gaseous and aqueous phases for both acetaldehyde and i-propyl aldehyde conversions were obtained. |
| URL Website | cuir.car.chula.ac.th |
