AM1/CI study of a molecular rectifier

Electronic and conformational studies on the push-pull system Z-β-(1-hexadecyl-4-quinolinium)-γ-cyano-4-styryldicyanomethanide (C 16H 33-Q3CNQ) have recently been reported. Based on semi-empirical correlated PM3/ZINDO calculations, the rectifying properties of Langmuir-Blodgett films of these specie...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 432; no. 2; pp. 89 - 96
Main Authors Pickholz, M., Santos, M.C.dos
Format Journal Article
LanguageEnglish
Published Elsevier B.V 25.05.1998
Subjects
Molecular rectification
Semi-empirical calculations
Solvent effects
Semi-empirical calculations
Molecular rectification
Solvent effects
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Summary:Electronic and conformational studies on the push-pull system Z-β-(1-hexadecyl-4-quinolinium)-γ-cyano-4-styryldicyanomethanide (C 16H 33-Q3CNQ) have recently been reported. Based on semi-empirical correlated PM3/ZINDO calculations, the rectifying properties of Langmuir-Blodgett films of these species have been interpreted in terms of a zwitterionic ground state. We present a series of electronic and conformational studies on CH 3-Q3CNQ based on semi-empirical calculations to assess solvent, external electric field and correlation effects. The ground state conformation obtained is not of zwitterionic type, and a different interpretation of the intramolecular process of rectification of this system is presented.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(97)00367-9