Structural Parameters, Electronic, Spectroscopic and Nonlinear Optical Theoretical Research of 1-(m-Chlorophenyl)piperazine (mCPP) Molecule

Authors : Yavuz EKİNCİOĞLU, Hamdi Şükür KILIÇ, Ömer DERELİ

Pages : 88-97

Doi:10.33435/tcandtc.811494

View : 41 | Download : 11

Publication Date : 2020-12-15

Article Type : Research Paper

Abstract :In this study, the experimentally obtained IR spectrum of the meta-Chlorophenylpiperazine insert ignore into journalissuearticles values(C10H13ClN2); molecule, which is used in the testing phase of antimigren drugs in the literature, was obtained theoretically and the structural properties obtained for ortho and para derivatives of the title molecule were compared. moreover, the optimized molecular structure, conformational analysis, Nonlinear optics properties, HOMO-LUMO and Chemical reactivity descriptors that is the ionization potential, The electron affinity the chemical hardness, softness and the electronegativtiy, Molecular electrostatic potential, Natural Bonding Orbital and Raman spectrum were calculated using density functional theory method with B3LYP functional with 6-311++G insert ignore into journalissuearticles values(d, p); basis set in ground state. The results introduce that molecular modelling are valuable for obtainment insight into molecular structure and electronic properties of the mCPP molecule
Keywords : meta Chlorophenylpiperazine, DFT, NLO, NBO, MEP, IR, RAMAN, HOMO LUMO