Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re^8: catalysis, negative energy activation in MP2 calculation


One more explanation was proposed by Dr. Granovsky. The explanation may be that the reactants that lead to the transition state you found are not acrylonitrile and 1-methylcyclopentadiene. In fact, your reaction proceeds in the liquid phase (acrylonitrile is liquid, BF3 is gas dissolved in the reactants, and 1-methylcyclopentadiene is probably liquid). The first step of your reaction is fast formation of AN...BF3 complex (barrierless process); its energy is lower than the energy of AN + BF3. Next, this complex reacts with 1-methylcyclopentadiene to form the transition state that gives the products. Therefore, the energy of your transition state should be calculated relative to the AN...BF3 complex + 1-methylcyclopentadiene rather than relative to the sum of individual components (AN, BF3, and 1-methylcyclopentadiene). See the attached picture.

On Thu Feb 25 '10 6:01pm, Ronald Conol wrote
>well. i never tried using HONDO in my study anyway. Ill input those keywords that you gave.. and ill update you if anything goes with it.

>thank you so much for your help.. i hope it will be over..  

Probable reaction path

[ Previous ] [ Next ] [ Index ]           Thu Mar 4 '10 1:44am
[ Reply ] [ Edit ] [ Delete ]           This message read 761 times