Modeling structure and spectra of silver complexes in condensate films of polar liquid crystals

Abstract

By performing ab initio quantum chemistry calculations, including partial geometry optimization and vibrational analysis for the sandwich-like cyanobenzene-silver complexes, it is shown that the observed red shifts in the CN stretching region of the IR spectra of silver-cyanobiphenyl condensate films should be assigned to the formation of the π-complexes.