Chemistry@Pirika: Polymer Chemistry: Transition State, Activation energy and radical polymerization
I searched transition state by using Freeware MOPAC7 and MOPAC97(It is being attached to ChemOffice)
My study cover Methyl acrylate (AM), acrylonitrile (AN), maleic anhydride (Mal), Methyl Methacrylate(MMA), styrene (St), vinyl acetate (VAc), Vinyl chloride (VC), vinylidene chloride (VDC), vinyl fluoride(VF), Acrylic acid (AA), Allyl chloride (AllC), acrylamide (AMD), Butadiene (BD), cyclohexene (cHn), acrolein (CHO), Glycidyl Methacrylate(GMA), methacrylic acid (MAA), methacrylonitrile (MAN), Methyl Vinyl ether (MeO) and vinylidene fluoride(VDF) 20 monomers.
The transition state of 20*20=400 (there are 9 TS which have not been found) were able to be found .
When activation energy and r1r2 experimental value were compared, it turned out that the semiempirical molecular orbital method MOPAC is slightly inadequate. So I carryed out Ab Initio calculation and it turned out that a reaction rate constant Kij is obtained in the accuracy of that that.
And I build neural network which estimate MOPAC PM3 level dE and B3LYP/6-31G** level dE and frequency factor.
Now I can get B3LYP/6-31G** level dE and frequency factor by NN for given monomer, I can simulate sequence of polymer.(Monte Calro simulation)