The production of intermolecular charge transfer complex (ICT) in the molecular composite is very significant process for preparing functional materials for many applications. The spontaneous construction and manipulation of CT complex by injection of halogen atoms and electronegative groups were described in detail using computational tool. The respective physical and chemical properties modification of chemical compound (pyridine) were studied by monitoring HOMO-LUMO interactive lobe formation and band gap adaptation. The internal energy band gap variation is addressed by adding of halogens, amino, nitro, COOH and CONH groups. By screening the parametric values, influence of substitutions on the change of base compound property was determined. In the calculation, 3-excited electronic energy levels are assigned in order to find the CT complex absorption peaks and the respective electronic signals were determined. Irrespective of all compounds, UV-Visible spectrum showed the similar active region; Quartz UV and the identified UV band is K-Band. Among all compounds, the highest peak shift of 85.3 nm and highest energy band gap shift of 1.64 eV was found for nitro pyridine. The ECT transfer of all compounds is determined as almost same and finely showed the energy transfer from ligand to base compound. The MEP for all compounds showed the arrangement of static electric multipole moment and it ensures the enabling of photo-electron scattering and photo-electron diffraction.