Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers

2014 ◽  
Vol 2 (42) ◽  
pp. 8873-8879 ◽  
Author(s):  
Igo T. Lima ◽  
Chad Risko ◽  
Saadullah G. Aziz ◽  
Demétrio A. da Silva Filho ◽  
Jean-Luc Brédas
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conjugated Polymers ◽  
Conjugated Polymer ◽  
Electronic Structure Calculations ◽  
Polymer Backbone ◽  
Steric Interactions ◽  
Electronic And Optical Properties ◽  
Donor Acceptor ◽  
Structure Calculations

Orthogonally conjugated moieties appended to a conjugated polymer backbone are used to control solubility and packing. Here, electronic-structure calculations show how such configurations impact the polymer geometry and the electronic/optical properties.

Morphology Dependence of the Optical Properties of Dalm Related Materials

1997 ◽  
Vol 488 ◽  
Author(s):  
K. B. Wagner-Brown ◽  
K. F. Ferris ◽  
J. L. Kiel ◽  
R. A. Albanese
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Current Model ◽  
Optical Excitation ◽  
Electronic Structure Calculations ◽  
Electronic Excitations ◽  
Polymer Backbone ◽  
Potential Models ◽  
Structure Calculations ◽  
Conventional Picture

AbstractDiazoluminomelanin (DALM) is an electroluminescent polymer which has shown significant optical activity in response to perturbing fields. The current model for this process features optical excitation of a polymer backbone containing conducting conjugation, with subsequent energy transfer to a luminescent group. In this paper we have performed electronic structure calculations using the AM1 Hamiltonian with configuration interaction to estimate the electronic properties of two potential models for the DALM backbone. Contrary to the conventional picture of conjugation, the phenyl groups in the DALM backbone show significant twist angles (42° –55°) depending on substitutional group, resulting in localized electronic excitations.

Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

2011 ◽  
Vol 509 (17) ◽  
pp. 5230-5237 ◽  
Author(s):  
Altaf Hussain ◽  
Sitaram Aryal ◽  
Paul Rulis ◽  
M. Arshad Choudhry ◽  
Jun Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

Contributions of Conformational and Structural Defects to the Hyperpolarizabilities of Polymers.

1990 ◽  
Vol 209 ◽  
Author(s):  
Steven M. Risser ◽  
Kim F. Ferris
Keyword(s):  
Electronic Structure ◽  
Conjugated Polymers ◽  
Electronic Structure Calculations ◽  
Structural Defects ◽  
Model Compounds ◽  
Conjugated Molecules ◽  
Large Influence ◽  
Structure Calculations

The extent of the delocalized π electron network is of prime importance in determining hyperpolarizabilities of conjugated molecules. Thus, for conjugated polymers, disruptions to this continuous order such as structural and/or conformational defects may have a large influence on the hyperpolarizabilities. We have performed semiempirical electronic structure calculations for a series of model compounds such as polyenes and polyphosphazenes to determine the effects of structural and conformational defects on the hyperpolarizabilities. Briefly, we find that structural and conjugational defects enhance the hyperpolarizabilities of polyenes, but have little influence on polyphosphazenes due to their limited π delocalization.

scholarly journals Dielectric and Absorbate Effects on the Optical Properties of Phosphazenes

1993 ◽  
Vol 328 ◽  
Author(s):  
KIM F. Ferris ◽  
W. D. Samuels ◽  
Y. Morita ◽  
G. J. Exarhos
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Electronic Structure Calculations ◽  
Model Systems ◽  
Cyclic Molecules ◽  
Out Of Plane ◽  
Linear And Nonlinear ◽  
Bonding Systems ◽  
Structure Calculations

ABSTRACTThe optical response of polyphosphazenes can be directly related to the π (out-of-plane) and π′ (in-plane) bonding interactions intrinsic to the electronic structure of these Materials. Altering this structure either by hydrogen bonding or absórbate effects, affects both the linear and nonlinear optical susceptibilities. In this paper, we have performed electronic structure calculations on the cyclic Molecules, P3N3 (NHCH3)6, P3N3(SCH3)6, P3N3 (OCH3)6 and P4N4 (NHCH3)8 as model systems for the polymer. Charge distribution arguments are discussed to explain the influence of a polarizing electric field on the π bonding systems, and are used to suggest methods to enhance their nonlinearities.

Tuning the Light Absorption of Donor–Acceptor Conjugated Polymers: Effects of Side Chains and ‘Spacer' Units in Thieno[3,4-b]pyrazine-Fluorene Copolymers

2015 ◽  
Vol 68 (11) ◽  
pp. 1759 ◽  
Author(s):  
Michael E. Mulholland ◽  
Kristine L. Konkol ◽  
Trent E. Anderson ◽  
Ryan L. Schwiderski ◽  
Seth C. Rasmussen
Keyword(s):  
Optical Properties ◽  
Conjugated Polymers ◽  
Band Gap ◽  
Material Properties ◽  
Light Absorption ◽  
Photovoltaic Device ◽  
Electrochemical Characterization ◽  
Side Chains ◽  
Electronic And Optical Properties ◽  
Donor Acceptor

Four donor–acceptor (D-A) copolymers of 2,3-difunctionalized thieno[3,4-b]pyrazine (TP) and 9,9-dioctylfluorene were prepared in order to illustrate the ability to tune the electronic and optical properties of TP-based D-A polymers by the choice of side chains on the TP unit. In addition, analogous polymers were prepared with and without thiophene spacer units in order to allow discussion of their effect on the material properties. This combination of effects allowed tuning of the band gap over the range of 1.6–2.1 eV. Full optical and electrochemical characterization is reported for all materials, as well as initial photovoltaic device data for representative materials.

Effect of dynamic disorder on charge carrier dynamics in Ph4DP and Ph4DTP molecules

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38722-38732 ◽  
Author(s):  
K. Navamani ◽  
K. Senthilkumar
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Charge Transport ◽  
Electronic Structure Calculations ◽  
Carrier Dynamics ◽  
Dynamic Disorder ◽  
Charge Carrier Dynamics ◽  
Structure Calculations

Electronic structure calculations were used to study the charge transport and optical properties of 2,2′,6,6′-tetraphenyldipyranylidene (Ph4DP) and its sulfur analogue 2,2′,6,6′-tetraphenyldithiopyranylidene (Ph4DTP) based molecules.

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