title: Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method.
abstract: In the present study, 2'-nitrophenyloctahydroquinolinedione and its 3'-nitrophenyl isomer were synthesized and characterized by FT-IR, FT-Raman, (1)H NMR and (13)C NMR spectroscopy. The molecular geometry, vibrational frequencies, (1)H and (13)C NMR chemical shift values of the synthesized compounds in the ground state have been calculated by using the density functional theory (DFT) method with the 6-311++G (d,p) basis set and compared with the experimental data. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution using GAR2PED programme. Isotropic chemical shifts for (1)H and (13)C NMR were calculated using gauge-invariant atomic orbital (GIAO) method. The experimental vibrational frequencies, (1)H and (13)C NMR chemical shift values were found to be in good agreement with the theoretical values. On the basis of vibrational analysis, molecular electrostatic potential and the standard thermodynamic functions have been investigated.
authors.affiliation: Department of Studies in Chemistry, Central College Campus, Bangalore University, Bangalore 560001, India. Electronic address: m_af_pasha@ymail.com.
authors.forename: M A
authors.initials: MA
authors.lastname: Pasha
authors.affiliation: Department of Studies in Chemistry, Central College Campus, Bangalore University, Bangalore 560001, India; Department of Chemistry, Smt. VHD Central Institute of Home Science, Bangalore 560001, India.
authors.forename: Aisha
authors.initials: A
authors.lastname: Siddekha
authors.affiliation: Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India.
authors.forename: Soni
authors.initials: S
authors.lastname: Mishra
authors.affiliation: Department of Studies in Chemistry, Central College Campus, Bangalore University, Bangalore 560001, India.
authors.forename: Sadeq Hamood Saleh
authors.initials: SH
authors.lastname: Azzam
authors.affiliation: Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India.
authors.forename: S
authors.initials: S
authors.lastname: Umapathy
mesh_terms: D055598:Chemical Phenomena; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D015363:Quinolones / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D015363:Quinolones
keywords: Computational studies; DFT; NMR; Octahydroquinolinediones; Raman spectroscopy; Vibrational spectroscopy