CCL: Concerning NBO bond orders

From: "Tom s Pe a Ruiz" <truiz . ujaen.es>
Subject: CCL: Concerning NBO bond orders
Date: Mon, 5 Mar 2007 04:03:24 -0500

 Sent to CCL by: "Tom  s  Pe  a Ruiz" [truiz:_:ujaen.es]
  Hallo!!
 I'm studying a chemical reaction and trying to compare the modification of the
 bond orders among reactants, molecular complex and transition  state. NBO
 provides a series of bond orders calculated under different assumptions. Which
 kind of bond orders could be more appropiate, Wiberg's indexes, atom-atom
 overlap NAO bond order, NLMO bond orders?
 Thanks
 Toms
 Toms Pea Ruiz
 Dpt of Physical and Analytical Chemistry
 University of Jan, Jan (Spain)
 Ph: +34 953212555
 e-mail: truiz^ujaen.es