Molecular Orbital & Properties: Frequency viewer of transition state for radical polymerization
2011.6.15
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 .
What the structure of the transition state become and to which imaginary vibration going? I made JAVA progarm to view of vibration, and I translate this program to HTML5 javaScript.
If you are using proper browser, please access this link.
You need select Radical (Polymer end) from chooser.
Then select monomer.
The program read the file from pirika server with using Ajax. Then program paste the data into test area.
If you click read button, then molecule will appear.
You can rotate the molecule.
Then click animation button.
