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Electronic structure of large molecules: CNDO/S3 model
Author(s) -
Duke C. B.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160828
Subject(s) - cndo/2 , chemistry , pyrrole , molecule , dopant , molecular orbital , furan , electronic structure , ring (chemistry) , thiophene , absorption spectroscopy , computational chemistry , photochemistry , chemical physics , doping , materials science , organic chemistry , optoelectronics , physics , quantum mechanics
The preparation of novel polymeric systems with prescribed electronic transport, photogeneration, and triboelectric properties requires a detailed knowledge of the electronic structure of the large molecules which are commonly utilized as pendant groups or molecular dopants in such systems. To achieve a systematic design capability for these materials, a spectroscopic CNDO‐level molecular orbital model, called CNDO/ S 3, has been developed to describe simultaneously the photoemission and optical absorption spectra of aromatic heterocycles containing hydrogen, carbon, nitrogen, oxygen, and fluorine species. This model is shown to predict these spectra for a wide variety of such molecules including the polyenes, polyacenes, paracyclophanes, TCNQ, porphins, phthalocyanines, and other fused‐ring heterocycles based on pyrrole and furan.