title: Spectroscopic and quantum chemical studies on 4-acryloyl morpholine.
abstract: Fourier transform infrared (FTIR) and FT-Raman spectra have been recorded and an extensive spectroscopic investigations have been carried out on 4-acryloyl morpholine (4AM). Theoretical quantum chemical studies have also been performed. From the ab initio and DFT analysis using HF, B3LYP and B3PW91 methods with 6-31G(d,p) and 6-311G++(d,p) basis sets the energies, structural, thermodynamical and vibrational characteristics of the compound were determined. The energy difference between the chair equatorial and chair axial conformers of 4AM have been calculated by density functional theory (DFT) method. The optimized geometrical parameters, theoretical wavenumbers and thermodynamic properties of the molecule are compared with the experimental values. The effect of acryloyl group on the characteristic frequencies of the morpholine ring has been analysed. The mixing of the fundamental modes with the help of potential energy distribution (PED) through normal co-ordinate analysis has been discussed.
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. varjunftir@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.forename: T
authors.initials: T
authors.lastname: Rani
authors.forename: K
authors.initials: K
authors.lastname: Santhanalakshmi
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D000180:Acrylic Resins / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D009025:Morpholines / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000180:Acrylic Resins; D009025:Morpholines; D011108:Polymers