The molecular rectifier revisited

We present a series of electronic and conformational studies on the push-pull system Z-β-(1-methyl-4-quinolinium)-γ-cyano-4-styryldicyanomethanide, 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 rectifying behavior of this system is presented.