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Spectroscopic investigation and natural bond orbital analysis on 4-ethylmorpholine

Authors
Journal
Journal of Molecular Structure
0022-2860
Publisher
Elsevier
Volume
1063
Identifiers
DOI: 10.1016/j.molstruc.2014.01.022
Keywords
  • Ft-Ir
  • Ft-Raman
  • Hf/Dft Studies
  • Nbo
  • Chair Flip
  • 4-Ethylmorpholine
Disciplines
  • Mathematics
  • Physics

Abstract

Abstract This study is an analysis of FT-IR (4000 – 400 cm-1) and FT-Raman (4000−0 cm-1) spectra of 4-ethylmorpholine (4EM). The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges have been calculated by using ab initio HF and density functional theory calculation (B3LYP) with 6-311+G(d,p) basis set. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FT-IR and FT-Raman spectra for 4EM. NBO analysis has been performed on the before and after flipping the chair conformation of 4EM at DFT method. The formation of the hydrogen bond was investigated using NBO calculations. The dipolemoment (μ) and polarizability (α), anisotropy polarizability (Δα) and hyperpolarizability (β) of the molecule have been reported. The theoretical UV-visible spectrum of the compound was computed in the region 200-400 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated.

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