Noncovalent interaction and its influence on excited-state behavior: A theoretical study on the mixed coaggregates of dicyanonaphthalene and pyrazoline

► The ground and excited state geometries of the mixed aggregates are obtained. ► The effect of the π-π stacking interaction on the excited-state properties of the mixed. ► TPP-DCN coaggregates is also fully investigated through analysing the absorption and fluorescence spectra and the frontier molecular orbitals. ► The nature of the noncovalent interactions is described.