title: Synthesis, spectral characterization and density functional theory exploration of 1-(quinolin-3-yl)piperidin-2-ol.
abstract: The experimental and theoretical vibrational frequencies of a newly synthesized compound, namely 1-(quinolin-3-yl)piperidin-2-ol (QPPO) are analyzed. The experimental FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The optimized molecular structure, vibrational assignments of QPPO have been investigated experimentally and theoretically using Gaussian03W software package. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The first order hyperpolarizability (β0) is calculated to find its character in non-linear optics. Gauge including atomic orbital (GIAO) method is used to calculate (1)H NMR chemical shift calculations were carried out and compared with experimental data. The electronic properties like UV-Visible spectral analysis and HOMO-LUMO energies were reported. The energy gap shows that the charge transfer occurs within the molecule. Thermodynamic parameters of the title compound were calculated at various temperatures.
authors.affiliation: PG and Research Department of Chemistry, Jamal Mohamed College (Autonomous), Affiliated to Bharthidasan University, Trichy, Tamil Nadu 620 020, India.
authors.forename: M
authors.initials: M
authors.lastname: Suresh
authors.affiliation: PG and Research Department of Chemistry, Jamal Mohamed College (Autonomous), Affiliated to Bharthidasan University, Trichy, Tamil Nadu 620 020, India. Electronic address: mscsuresh2@gmail.com.
authors.forename: M Syed Ali
authors.initials: MS
authors.lastname: Padusha
authors.affiliation: Department of Physics, Annamalai University, Annamalai Nagar, Tamil Nadu 608 002, India.
authors.forename: S
authors.initials: S
authors.lastname: Bharanidharan
authors.affiliation: Department of Physics, Annamalai University, Annamalai Nagar, Tamil Nadu 608 002, India.
authors.forename: H
authors.initials: H
authors.lastname: Saleem
authors.affiliation: PG and Research Department of Chemistry, Government Arts College, C-Mutlur, Chidambaram, Tamil Nadu 608 102, India.
authors.forename: A
authors.initials: A
authors.lastname: Dhandapani
authors.affiliation: PG and Research Department of Chemistry, Government Arts College, C-Mutlur, Chidambaram, Tamil Nadu 608 102, India.
authors.forename: S
authors.initials: S
authors.lastname: Manivarman
mesh_terms: D004583:Electrons; D019277:Entropy; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D010880:Piperidines / Q000138:chemical synthesis* / Q000737:chemistry*; D011312:Pressure; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D011804:Quinolines / Q000138:chemical synthesis* / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013696:Temperature; D014732:Vibration
chemical_list: D010880:Piperidines; D011804:Quinolines
keywords: HOMO–LUMO; NBO; NLO; QPPO; TED; Vibrational spectra