title: Vibrational spectroscopy of N-phenylmaleimide.
abstract: A combination of infrared, Raman and inelastic neutron scattering (INS) spectroscopies with density functional theory (DFT) calculations is used to provide a complete assignment of the vibrational spectra of N-phenylmaleimide and N-(perdeuterophenyl)maleimide. DFT is shown to give very good results for the frequencies and atomic displacements in the modes. These are used to generate INS spectra which are excellent agreement with the observed. The calculated infrared and Raman spectra are much less reliable, although this may be more of a presentation problem than a real failing.
authors.affiliation: ISIS Facility, CCLRC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK. s.f.parker@rl.ac.uk
authors.forename: Stewart F
authors.initials: SF
authors.lastname: Parker
mesh_terms: D006860:Hydrogen Bonding; D008301:Maleimides / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009474:Neurons; D009502:Neutrons; D012542:Scattering, Radiation; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods; D013696:Temperature
chemical_list: D008301:Maleimides; C028525:N-phenylmaleimide