Two novel charge transfer complexes CTC ([D[Formula: see text]TCNE] and [D[Formula: see text]CHL] : D [Formula: see text] (S, S)-bis-N,N-sulfonyl bis-L-phenylalanine dimethylester; TCNE [Formula: see text] Tetracyanoethylene; CHL [Formula: see text] Chloranil) were synthesized and characterized by elemental analysis: Electronic absorption, spectrophotometric titration, IR. The obtained results indicate the formation of 1:1 for both complexes. The experimental studies were complemented by quantum chemical calculations at DFT/CAM-B3LYP level of theory. Optimized geometrical structures, the electronic spectroscopy, excited-state properties and the descriptions of frontier molecular orbitals were computed and discussed by time-dependent density functional theory (TD-DFT). In addition, vibrational frequency calculations, the natural population analysis (NPA) confirms the presence of intermolecular interactions and natural bonding orbitals (NBO) calculation was carried out in order to elucidate the interactions between TCNE [Formula: see text]-acceptor and donor molecule.
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