Studies of Radical Alternating Copolymerization. I. Quantitative Determination of the Relative Reactivities between Free Comonomers and a Complex between Them; A Theoretical Treatment in Terms of Frontier Molecular Orbital Interactions. Application to Radical Maleic Anhydride-Vinyl Acetate Alternating Copolymerization

1980 ◽  
Vol 14 (8) ◽  
pp. 1269-1284 ◽  
Author(s):  
Roger Arnaud ◽  
Claude Caze ◽  
Jacques Fossey
Keyword(s):  
Maleic Anhydride ◽  
Quantitative Determination ◽  
Vinyl Acetate ◽  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Theoretical Treatment ◽  
Orbital Interactions ◽  
Alternating Copolymerization

scholarly journals Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

2019 ◽  
Author(s):  
Michael Cole ◽  
Ilana Kanal ◽  
Geoffrey Hutchison
Keyword(s):  
Molecular Orbital ◽  
Field Effect Transistors ◽  
Degree Of Polymerization ◽  
Statistical Prediction ◽  
Frontier Molecular Orbital ◽  
Light Emitting ◽  
Orbital Interactions ◽  
Orbital Energies ◽  
Donor Acceptor ◽  
Statistical Relationships

This work illustrates some of the shortcomings of the standard donor-acceptor model as a tool for predicting polymer molecular orbital interactions. 8741 DFT calculations were performed for a series of co-oligomers of varying length from a diverse set of 91 thiophene monomers to explore statistical relationships between the frontier molecular orbital energies of oligomers and their degree of polymerization. These relationships were used to develop predictive models that allow for the calculation of polymer frontier molecular orbital energies. Polymer frontier molecular orbital energies have been shown to impact the device performances of many types of optoelectronic devices, including organic field effect transistors, organic photovoltaics and organic light emitting diodes.

scholarly journals Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

2019 ◽  
Author(s):  
Michael Cole ◽  
Ilana Kanal ◽  
Geoffrey Hutchison
Keyword(s):  
Molecular Orbital ◽  
Field Effect Transistors ◽  
Degree Of Polymerization ◽  
Statistical Prediction ◽  
Frontier Molecular Orbital ◽  
Light Emitting ◽  
Orbital Interactions ◽  
Orbital Energies ◽  
Donor Acceptor ◽  
Statistical Relationships

This work illustrates some of the shortcomings of the standard donor-acceptor model as a tool for predicting polymer molecular orbital interactions. 8741 DFT calculations were performed for a series of co-oligomers of varying length from a diverse set of 91 thiophene monomers to explore statistical relationships between the frontier molecular orbital energies of oligomers and their degree of polymerization. These relationships were used to develop predictive models that allow for the calculation of polymer frontier molecular orbital energies. Polymer frontier molecular orbital energies have been shown to impact the device performances of many types of optoelectronic devices, including organic field effect transistors, organic photovoltaics and organic light emitting diodes.

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