Structures of Polyaniline Bases: Semi‐Empirical Computations | Zendy

Lee KiHo | Zendy; Song Dong Hyun | Zendy; Park Bong Jun | Zendy; Chin InJoo | Zendy; Choi Hyoung Jin | Zendy

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Structures of Polyaniline Bases: Semi‐Empirical Computations

Author(s) -

Lee KiHo,

Song Dong Hyun,

Park Bong Jun,

Chin InJoo,

Choi Hyoung Jin

Publication year - 2009

Publication title -

macromolecular theory and simulations

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.37

H-Index - 56

eISSN - 1521-3919

pISSN - 1022-1344

DOI - 10.1002/mats.200900010

Subject(s) - polyaniline , intermolecular force , computation , materials science , chemistry , chemical physics , computational chemistry , polymer , molecule , organic chemistry , computer science , algorithm , polymerization

Both MM3 and semi‐empirical electronic structure calculations were performed for studying different conformations of PANI oligomers. The results were compared with experimental findings and analyzed to predict the relationship among individual conformations of single PANI chains, structures of packed PANI bases, and their electrical properties. Various combinations of initially optimized PANI octamers were studied. It is predicted that the total energies of the packed PANI bases depend mostly on the packing mode while their MO levels depend on the conformations of the individual PANI chains. The changes in the MO levels were found to take place due to the intermolecular interactions of the chains.

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