ISSN:
1572-9001
Keywords:
Oligoaniline band gap
;
AMI
;
chloride counterion
;
asymmetric structures
;
charge distribution
;
energy levels
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract We present some semiempirical quantum chemistry calculations, geometric structures, charge distribution, gap energy, and enthalpy of formation (δH f ) for aniline oligomers in the different oxidation states using the AM1 method. A linear relationship between calculated optical transition values and the experimental reported ones was found. The effect of the interaction between the chloride counterion and these molecules was analyzed and indicates a decrease both in δH f of the aniline oligomers in the radical cation state and in δE(SOMO-LUMO). The withdrawal of one electron from the reduced aniline tetramer to form a radical cation in the presence of chloride (Cl−) yields to the radical cation band, similar to the polaron band in the polyaniline case. Contrary to the expected results, our calculations show that Cl− was able to transfer about 80% of its charge to the oligomers.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02281739
Permalink
