The results introduce that molecular modelling are valuable for obtainment insight into molecular structure and electronic properties of the mCPP molecule
📌 3 Key Takeaways
🎯
Objective & Hypothesis: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.
📊
Key Findings & Data: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.
💡
Conclusion & Impact:The results introduce that molecular modelling are valuable for obtainment insight into molecular structure and electronic properties of the mCPP molecule
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
C. Hulme, M.-P. Cherrier, Novel applications of ethyl glyoxalate with the Ugi MCR, Tetrahedron letters 40(29) (1999) 5295-5299
Y.S. Mary, C.Y. Panicker, V.N. Kavitha, H.S. Yathirajan, M.S. Siddegowda, S. Cruz, Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO–LUMO analysis and molecular docking study of Opipramol, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 137 (2015) 547-559
G. Keşan, Ö. Bağlayan, C. Parlak, Ö. Alver, M. Şenyel, FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 88 (2012) 144-155
N. Prabavathi, N. Senthil Nayaki, V. Krishnakumar, Spectroscopic investigation (FT-IR, FT-Raman, NMR and UV-Vis), conformational stability, NBO and thermodynamic analysis of 1-(2-methoxyphenyl) piperazine and 1-(2-chlorophenyl) piperazine by DFT approach, Pharm Anal Acta 6(391) (2015) 2
G. Dikmen, 1-(4-chlorophenyl) piperazine: FT-IR, Raman, NMR and theoretical studies, Anadolu University of Sciences & Technology-A: Applied Sciences & Engineering 20(2) (2019
R. Martin, G.R. Martin, Investigations into migraine pathogenesis: time course for effects of m-CPP, BW723C86 or glyceryl trinitrate on appearance of Fos-like immunoreactivity in rat trigeminal nucleus caudalis (TNC), Cephalalgia 21(1) (2001) 46-52
A. Hayashi, M. Suzuki, M. Sasamata, K. Miyata, K.Hayashi, Agonist diversity in 5-HT 2C receptor-mediated weight control in rats, Psychopharmacology 178(2-3) (2005) 241-249
M.A. Bhat, S.H. Lone, R.J. Butcher, S.K. Srivastava, Theoretical and experimental investigations into structural, electronic, molecular and biological properties of 4-(3-chlorophenyl)-1-(3-chloropropyl) piperazin-1-ium chloride, Journal of Molecular Structure 1168 (2018) 242-249
C.N. Kavitha, J.P. Jasinski, M. Kaur, H.S. Yathirajan, R.J. Butcher, Synthesis, Crystal Structures and DFT Molecular Orbital Surface Calculations of Two New Salts of a Piperazine Derivative, Journal of Chemical Crystallography 44(10) (2014) 534-541
R. man STANASZEK, Z. U. B. A. Dariusz, 1-(3-chlorophenyl) piperazine (mCPP)–a new designer drug that is still a legal substance, Problems of Forensic Sciences (2006) 220-228