A nickel (II) compound, [Ni(C6H5CH2COO)(C12H8N2)(2)](ClO4)(CH3OH), bearing phenyl acetic acid (paa) and 1,10'-phenanthroline (phen) ligands was synthesized and characterized using single crystal X-ray diffraction (XRD), FT-IR, Raman and UV-VIS spectroscopic methods. This compound belongs to triclinic system with space group P-1. In order to explain chemical structure and vibrational properties, theoretical calculations were performed. All theoretical computations were carried out using the DFT method at B3LYP/LanL2DZ level of theory. We obtained good agreement between the experimental and the theoretical results. Using the DFT method, HOMO-LUMO energies values were computed to get an insight into the material. Detailed information about local and global chemical activity, electrophilic and nucleophilic nature of complex were theoretically obtained. Moreover, UV-VIS spectrophotometer and fluorescence spectrophotometer were used to determine the interaction between complex and CT-DNA. Obtained results indicate that there are strong chemical interaction between CT-DNA and complex. Complex shows electrostatic or groove mode binding with CT-DNA. This complex can destroy the DNA acting on cancer cells. In order to develop anti-cancer drugs, It is hoped that this study may help theoretically and experimentally to produce anticancer drugs. (C) 2020 Elsevier B.V. All rights reserved.