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MO Calculations of Imine Hydrolysis and Cu Complex Formation. CHM 6440/7440 Winter 2005 By Rabab Aoun. Outline. Introduction My Project Reaction Mechanism MO Calculations and reaction energy Substituents Effect. Introduction.

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mo calculations of imine hydrolysis and cu complex formation
MO Calculations of Imine Hydrolysis and Cu Complex Formation.

CHM 6440/7440

Winter 2005

By

Rabab Aoun

outline
Outline
  • Introduction
  • My Project
  • Reaction
  • Mechanism
  • MO Calculations and reaction energy
  • Substituents Effect
introduction
Introduction
  • Many studies on the hydrolysis of imines in the presence of , and .
  • Alkaline hydrolysis of the imine anion involves intermolecular general base catalysis.
  • The effect of stabilizing the aldimine linkage to hydrolytic splitting is maximum for .
  • Generation of complexed phenoxyl-containing species depends on the presence of substituents at the ortho and para positions of the phenolate ring.
my project
My Project
  • Hydrolysis of imine in the presence

of .

  • Imine hydrolysis by triethylamine and water.
  • Computational studies investigating all the parts of the reaction.
imine hydrolysis reaction
Imine Hydrolysis Reaction

+

Pyridine

t-butyl Phenol

HBPIE

cu complex reaction
Cu Complex Reaction

Cu Complex Reaction

+

+

2

2

mo calculations
MO Calculations
  • Standard ab initio molecular orbital calculations are performed at B3LYP/ 6-31G(d)
  • Optimization and frequency method calculation
  • Collection of electronic energy and zero point correction.
substituent s effect on phenoxyl complexes
Substituent’s Effect on Phenoxyl Complexes
  • The generation of complexed phenoxyl-containing species depends on the presence of substituents at the ortho and para positions of the phenolate ring.
  • Unsubstituted phenolates are much less electroactive than those containing bulky electron-donor t-butyl groups.
current developing studies
Current Developing Studies
  • The chemistry of electroactivity of phenoxyl species is being developed with several di- and trivalent ions in order to evaluate the geometries preferences of the ligands.
references
References
  • Anadi C. Dash, Bhaskar Dash, and Prasanna Kumar Mahapatra, J. Chem. Soc., Dalton Trans. 1983,1503.
  • Nathan E. Hall and Brian J. Smith, J. Phys. Chem., 1998, 102, 4930-4938.
  • Margaret Brault, Ralph M. Pollack, and Charles L. Bevins, J. Org. Chem.,Vol. 41, No. 2,1976
  • Jack Hine, Francis A. Via, Judith K. Gotkis, and John C. Craig, Jr., Journal of the American Chemical Society,1 92:17 / August 26, 1970
thanks
Thanks
  • Dr. Schlegel
  • Dr. Hrant P. Hratchian
  • Marco Mallard
  • Barbara
  • Others
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