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

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Ekincioğlu Y., KILIÇ H. Ş., Dereli Ö.

Turkish Computational and Theoretical Chemistry, cilt.4, sa.2, ss.88-97, 2020 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 4 Sayı: 2
  • Basım Tarihi: 2020
  • Doi Numarası: 10.33435/tcandtc.811494
  • Dergi Adı: Turkish Computational and Theoretical Chemistry
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.88-97
  • Anahtar Kelimeler: DFT, HOMO-LUMO, IR, MEP, meta-Chlorophenylpiperazine, NBO, NLO, Raman
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

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