Molecular Orbital & Properties: Transition State Libraries for Radical Polymerization (TSLRP)
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).
About the difference in these versions
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 nine 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? Transition state database (TSDB) please accesses and check them. This database is using JAVA and JAVAScript. Please check that these options are effective and try on a browser.
Search the transition state of the easiest structure, and make that a library. It is planned to say that the transition state of a molecule more complicated than it is assembled based on the transition state of an easy system.
From the 391 transition states, New structure Editor.
The vibration will be calculated if MO calculation finishes. and only one imaginary vibration exist then Please checks that vibration is the direction of a reaction.
When searching for a transition state by MOPAC, it meets well "Troubles and Solutions".
From the heat of formation of the acquired transition state, and a monomer and radical heat of formation Activation energy is calculated.
When activation energy and r1r2 experimental value were compared, it turned out that the semiempirical molecular orbital method MOPAC is slightly inadequate. Then, which level of Ab Initio calculation should carry out?
When carrying out Ab Initio calculation, it turned out that a reaction rate constant Kij is obtained in the accuracy of that that. When it was known. It is a simulation about of what kind of sequence polymer is made.(Monte Carlo simulation)
If the sequence is different even if the monomer of the quantity same in polymer is contained, physical properties will change. The sequence and physical-properties of polymer.
The version that we strengthened monomer for the photo-resist. Limit opening to the public.
| Top page Frequency View of TS Edit TS Structure How to Use Check Frequency How to use |
MOPAC Calculation Ab initio calculation Monte Carlo simulation Polymer properties estimation |
