Re: CCL:Help with transition states

Dear Viv,
 there is some useful information about state-of-the art tansition state
 modelling at
 http://www.accelrys.com/cases/lst_qst.html
 This mainly deals with finding transition states for molecules and periodic
 systems
 using an algorithm which combines the Halgren-Lipscomb type linear and
 quadratic synchronous transit with conjugate
 gradient refinement.
 Best regards
 Klaus
 At 02:28 PM 1/31/02 +0100, Mus Musculus wrote:
 >Hello!
 >Excuse me if my question seems too basic for this forum, but I'm a newcomer
 >in this field and I'm feeling quite lost.
 >
 >I'm trying to locate the transition state of a electrocyclic opening of a
 >cyclopropane ring to yield an allyl cation. Is there a kind of established
 >methodology to follow in this cases (a way of making an "educated
 guess" for
 >the geometry of the TS)?
 >Do you think the outcoming of the reaction being two ions requires a special
 >treatment?
 >I would gladly receive any piece of information about the location of
 >transition states either in general or in electrocyclic reactions.
 >
 >Thank you in advance.
 >
 >Viv.
 >
 >
 >
 >
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 ---
 Dr. Klaus Stark
 Product Manager, Quantum Chemistry
 Accelrys Inc.
 9685 Scranton Road
 San Diego, CA,  92 121 - 3752
 Phone : ++1-858-799-5243
 Fax : ++1-858-799-5100
 E-Mail : kstark' at \`accelrys.com
 Web Page : http://www.accelrys.com