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Atomistic force field and electronic properties of carbazole: from monomer to macrocycle
Author(s) -
Vehoff Thorsten,
Kirkpatrick James,
Kremer Kurt,
Andrienko Denis
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743450
Subject(s) - carbazole , monomer , force field (fiction) , materials science , adiabatic process , chemical physics , polymer , field (mathematics) , alkyne , polymer chemistry , nanotechnology , chemistry , computational chemistry , crystallography , photochemistry , thermodynamics , physics , composite material , organic chemistry , mathematics , catalysis , quantum mechanics , pure mathematics
An atomistic force‐field is developed for carbazole monomers, oligomers, and alkyne‐substituted polymers. This force‐field can be used to study the morphology of stacks of carbazole macrocycles. Charge transport of macrocycles in columnar arrangement is analyzed using non‐adiabatic high‐temperature Marcus theory. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)