Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 75, Issue 3, Pages 941-952Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2009.11.030
Keywords
IR; IR gas phase; FT-Raman; NCA; NBO analysis; TD-DFT
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In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV-spectral analysis of 4-Hydroxypiperidine (4-HP). The FT-IR solid phase (4000-400cm(-1)), FT-IR gas phase (5000-400cm(-1)) and FT-Raman spectra (3500-50cm(-1)) of 4-HP was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 4-HP in the ground-state have been calculated by using the density functional methods (BLYP, B3LYP) with 6-311G (d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the sigma* antibonding orbitals and E (2) energies confirms the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethanol solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. (C) 2009 Elsevier B.V. All rights reserved.
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