Calculation of chemical reactivity

From: Thomas.Fox - at - bc.boehringer-ingelheim.com
Subject: Calculation of chemical reactivity
Date: Thu, 27 Mar 2003 16:58:56 +0100

Hi !
 I was asked to investigate the relative reactivities of various aniline
 derivatives in the following
 reaction:
 Ph-NH2 -> Ph-NHOH -> Ph-NO
 where Ph are differently substituted Phenyl or Azaphenyl (Pyridine,
 Pyrimidine...) rings.
 I have never dealt with this kind of problem, so I wonder if you have any
 idea how to tackle
 such a question, possible problems or pitfalls, pointers to literature
 etc...
 Thanks for any input; if there is enough interest Ill summarize.
 Th.
 > Dr. Thomas Fox
 > Dept. of Lead Discovery / Computer Aided Molecular Design
 > K91-00-10
 > Boehringer Ingelheim Pharma GmbH & Co. KG
 > 88397 Biberach/Germany
 > Thomas.Fox - at - bc.boehringer-ingelheim.com
 >
 >