title: Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine Monohydrate by Density Functional Theory approach.
abstract: In this work we report the vibrational spectral analysis of l-Asparagine Monohydrate (LAM) molecule by using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-311G(d,p) as basis set. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in σ(*) and π(*) antibonding orbitals and second order delocalization energies E((2)) confirms the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra.
authors.affiliation: Department of Chemistry, DMI-St. Eugene University, Chipata 511026, Zambia. Electronic address: s.sylvester@rediffmail.com.
authors.forename: S
authors.initials: S
authors.lastname: Sylvestre
authors.affiliation: Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605 107, India.
authors.forename: S
authors.initials: S
authors.lastname: Sebastian
authors.affiliation: Department of Chemistry, DMI-St. Eugene University, Chipata 511026, Zambia.
authors.forename: S
authors.initials: S
authors.lastname: Edwin
authors.affiliation: Department of Physics, Annai Velankanni College, Tholayavattam 629 157, Tamilnadu, India.
authors.forename: M
authors.initials: M
authors.lastname: Amalanathan
authors.affiliation: Government College of Technology, Coimbatore 641 013, India.
authors.forename: S
authors.initials: S
authors.lastname: Ayyapan
authors.affiliation: Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605 107, India.
authors.forename: T
authors.initials: T
authors.lastname: Jayavarthanan
authors.affiliation: Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605 107, India.
authors.forename: K
authors.initials: K
authors.lastname: Oudayakumar
authors.affiliation: Kavignareru Vanidasanar Government High School, Seliamedu, Puducherry 607402, India.
authors.forename: S
authors.initials: S
authors.lastname: Solomon
mesh_terms: D001216:Asparagine / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D001216:Asparagine
keywords: NBO; NLO; TD-DFT; TED; Vibrational spectra; l-Asparagine