title: DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine.
abstract: The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis.
authors.affiliation: Department of Physics, N.M.S.S.V.N. College, Madurai, 625 019 Tamilnadu, India.
authors.forename: S
authors.initials: S
authors.lastname: Premkumar
authors.affiliation: Department of Chemistry, N.M.S.S.V.N. College, Madurai, 625 019 Tamilnadu, India.
authors.forename: A
authors.initials: A
authors.lastname: Jawahar
authors.affiliation: Department of Physics, N.M.S.S.V.N. College, Madurai, 625 019 Tamilnadu, India.
authors.forename: T
authors.initials: T
authors.lastname: Mathavan
authors.affiliation: Department of Physics, N.M.S.S.V.N. College, Madurai, 625 019 Tamilnadu, India.
authors.forename: M
authors.initials: M
authors.lastname: Kumara Dhas
authors.affiliation: UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452 017, India.
authors.forename: V G
authors.initials: VG
authors.lastname: Sathe
authors.affiliation: Department of Physics, N.M.S.S.V.N. College, Madurai, 625 019 Tamilnadu, India. Electronic address: miltonfranklin@yahoo.com.
authors.forename: A
authors.initials: A
authors.lastname: Milton Franklin Benial
mesh_terms: D015761:4-Aminopyridine / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D015761:4-Aminopyridine; C477389:2-amino-5-bromopyridine
keywords: 2-(Tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine; DFT studies; Fourier transform-infrared; Micro-Raman; Vibrational analysis