In this study, the experimentally obtained IR spectrum of the meta-Chlorophenylpiperazine (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 (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
Primary Language | English |
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Subjects | Chemical Engineering |
Journal Section | Research Article |
Authors | |
Publication Date | December 15, 2020 |
Submission Date | October 16, 2020 |
Published in Issue | Year 2020 Volume: 4 Issue: 2 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)