Experimental and theoretical studies of the spectroscopic properties of simple symmetrically substituted diphenylacetylene derivatives

Abstract

A series of symmetrically substituted diphenylacetylene (DPA) derivatives possessing electron-donating (N,N-dimethylamino or methoxy) or electron-accepting (nitrile, ester or aldehyde) character were prepared and studied with respect to their spectral and photophysical properties. The photophysical characteristics of these compounds were studied in relation to their structures and influence of temperature. The observed spectral and photophysical properties are explained with the help of potential energy maps obtained from density functional theory (DFT, B3LYP, def2TZVP basis set) calculations. The structure–property relationships of all of the compounds are discussed.