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Ab Initio SCF and DFT Studies on Solvent Effects on Intramolecular Rearrangement Reactions

✍ Scribed by Chattaraj, Pratim K.; Pérez, Patricia; Zevallos, Jenny; Toro-Labbé, Alejandro

Book ID
126439765
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
210 KB
Volume
105
Category
Article
ISSN
1089-5639

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## Abstract Hydrolyses of phosphorus halides, (RO)~2~POX where R = H or Me and X = F or Cl, in the gas phase and in the reaction field have been investigated theoretically with __ab initio__ and the density functional theory (DFT). The free energy of activation in the reaction field was also estima