AM1/CI study of a molecular rectifier

M. PICKHOLZ; M.C. DOS SANTOS

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Elsevier

Lugar: AMSTERDAM, NETHERLANDS ; Año: 1998 vol. 432 p. 89 - 96

0166-1280

Electronic and conformational studies on the push-pull system Z-beta-(1-hexadecyl-4-quinolinium)-gamma-cyano-4-styrldicyanomethanide (C16H33-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 CH3-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.