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Towards organic polymers with small intrinsic band gaps. III. Geometric and electronic structures of the base and salt forms of polypyrrylenemethine
J. M. Toussaint
*
, J. L. Brédas
*
Corresponding author for this work
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Article
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peer-review
31
Scopus citations
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Dive into the research topics of 'Towards organic polymers with small intrinsic band gaps. III. Geometric and electronic structures of the base and salt forms of polypyrrylenemethine'. Together they form a unique fingerprint.
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Chemistry
Band Gap
100%
Electronic State
100%
Imine
50%
Conjugated Polymer
25%
Pyrrole
25%
Polypyrrole
25%
Quinonoid Zwitterion
25%
Band Structure Calculations
25%
Modified Neglect of Diatomic Overlap
25%
2H-Pyrrole
25%
Pseudopotential
25%
Engineering
Protonation
100%
Energy Gap
100%
Aromatics
33%
Band Structure
33%
Geometry Optimization
33%
Structure Calculation
33%
Polypyrrole
33%
Hamiltonian
33%
Band Gap Reduction
33%
Earth and Planetary Sciences
Electronic Structure
100%
Imine
100%
Pyrrole
100%
Pseudopotential
50%
Polypyrrole
50%
Material Science
Organic Polymer
100%
Electronic Structure
100%
Conjugated Polymer
50%
Oxidation Reaction
50%
Polypyrrole
50%
Keyphrases
Salt Form
100%
Pyrrole Ring
66%
2H-pyrrole
33%
Emeraldine Base
33%