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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 l.jpg
MO Calculations of Imine Hydrolysis and Cu Complex Formation.

CHM 6440/7440

Winter 2005

By

Rabab Aoun


Outline l.jpg
Outline Formation.

  • Introduction

  • My Project

  • Reaction

  • Mechanism

  • MO Calculations and reaction energy

  • Substituents Effect


Introduction l.jpg
Introduction Formation.

  • 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 l.jpg
My Project Formation.

  • 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 l.jpg
Imine Hydrolysis Reaction Formation.

+

Pyridine

t-butyl Phenol

HBPIE


Cu complex reaction l.jpg
Cu Complex Reaction Formation.

Cu Complex Reaction

+

+

2

2




Mo calculations l.jpg
MO Calculations Formation.

  • 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 l.jpg
Substituent’s Effect on Phenoxyl Complexes Formation.

  • 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 l.jpg
Current Developing Studies Formation.

  • 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 l.jpg
References Formation.

  • 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 l.jpg
Thanks Formation.

  • Dr. Schlegel

  • Dr. Hrant P. Hratchian

  • Marco Mallard

  • Barbara

  • Others


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