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Last Update

Polymer Chemistry: Estimation of Alfrey-Price Q e value

I developed Alfrey-Price Q-e value estimation scheme by using Neural Networks.
In this study, at first, we need to calculate monomer by using MOPAC PM3.
With some other data and PM3 result I put them into Neural Networks, and we finally get these result.

If you have new monomer that Q, e values are unknown, you just calculate that monomer with MOPAC PM3, then NN answer the estimation value of Q, e. With that result, I can run sequence anaylsis program.

CNDO/2 calculation for monomer.2005.7.20

Please try CNDO/2 calculation if you wnt to know which orbital react with radical.

Transition State Libraries for Radical Polmers 2005.1.14

I searched transition state by using Freeware MOPAC7 (it seems that it cannot download now) and MOPAC97(It is being attached to ChemOffice). The MOPAC was not suitable for this purpase, so I also searched TS with Gaussian. And I made TS Libraries.