Theoretical study of absorption and emission spectra of the monomer of PFBT

Conjugated polymers (CPs) have been used as highly responsive optical sensors for chemical and biological targets. The density functional theory (DFT), the time-dependent density functional theory (TDDFT) and the singly excited configuration interaction (CIS) approach were employed to simulate the absorption and emission spectra of a model monomer unit of the typical CP, poly9,9′-bis-(6′-N,N,N-trimethylammonium)hexyl]fluorene-alt-4,7-(2,1,3-benzothiadiazole)] (PFBT). Various basis sets were applied in the calculations and their effects on the predictions for the optical properties of FBT are discussed. The results suggest that the TD-B3LYP method with basis sets larger than 6-311G(d,p) provides a suitable approach for investigations of the studied system.