Pagodane—Solution and Solid-State Vibrational Spectra
In the present study, we report infrared and Raman spectra in both solution and the solid state, together with a state-of-the art inelastic neutron scattering spectrum, of the unusual molecule pagodane. Periodic DFT calculations have enabled a complete assignment of all the modes. The isolated molec...
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MDPI AG
2024-12-01
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| author | Stewart F. Parker Hannah E. Mason Campbell T. Wilson Adam J. Jackson |
| author_facet | Stewart F. Parker Hannah E. Mason Campbell T. Wilson Adam J. Jackson |
| author_sort | Stewart F. Parker |
| collection | DOAJ |
| description | In the present study, we report infrared and Raman spectra in both solution and the solid state, together with a state-of-the art inelastic neutron scattering spectrum, of the unusual molecule pagodane. Periodic DFT calculations have enabled a complete assignment of all the modes. The isolated molecule has <i>D</i><sub>2h</sub> symmetry, which is reduced to <i>C</i><sub>i</sub> in the solid state. However, the preservation of the centre of symmetry means that the selection rules for infrared and Raman spectroscopy are almost unchanged. The exceptions are the <i>D</i><sub>2h</sub><i>A</i><sub>u</sub> modes that are forbidden in the isolated molecule but become allowed in the solid state. These have been located in the solid-state spectra. |
| format | Article |
| id | doaj-art-1bf414a573624deabc1d515e28331f40 |
| institution | DOAJ |
| issn | 2673-7167 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Physchem |
| spelling | doaj-art-1bf414a573624deabc1d515e28331f402025-08-20T02:39:41ZengMDPI AGPhyschem2673-71672024-12-014452453510.3390/physchem4040036Pagodane—Solution and Solid-State Vibrational SpectraStewart F. Parker0Hannah E. Mason1Campbell T. Wilson2Adam J. Jackson3ISIS Neutron and Muon Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UKLeeds Mathematics School, 105, Albion Street, Leeds LS1 5AP, UKAlcester Grammar School, Alcester, Warwickshire B49 5ED, UKScientific Computing Department, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UKIn the present study, we report infrared and Raman spectra in both solution and the solid state, together with a state-of-the art inelastic neutron scattering spectrum, of the unusual molecule pagodane. Periodic DFT calculations have enabled a complete assignment of all the modes. The isolated molecule has <i>D</i><sub>2h</sub> symmetry, which is reduced to <i>C</i><sub>i</sub> in the solid state. However, the preservation of the centre of symmetry means that the selection rules for infrared and Raman spectroscopy are almost unchanged. The exceptions are the <i>D</i><sub>2h</sub><i>A</i><sub>u</sub> modes that are forbidden in the isolated molecule but become allowed in the solid state. These have been located in the solid-state spectra.https://www.mdpi.com/2673-7167/4/4/36pagodaneinfrared spectroscopyRaman spectroscopyinelastic neutron scatteringdensity functional theory |
| spellingShingle | Stewart F. Parker Hannah E. Mason Campbell T. Wilson Adam J. Jackson Pagodane—Solution and Solid-State Vibrational Spectra Physchem pagodane infrared spectroscopy Raman spectroscopy inelastic neutron scattering density functional theory |
| title | Pagodane—Solution and Solid-State Vibrational Spectra |
| title_full | Pagodane—Solution and Solid-State Vibrational Spectra |
| title_fullStr | Pagodane—Solution and Solid-State Vibrational Spectra |
| title_full_unstemmed | Pagodane—Solution and Solid-State Vibrational Spectra |
| title_short | Pagodane—Solution and Solid-State Vibrational Spectra |
| title_sort | pagodane solution and solid state vibrational spectra |
| topic | pagodane infrared spectroscopy Raman spectroscopy inelastic neutron scattering density functional theory |
| url | https://www.mdpi.com/2673-7167/4/4/36 |
| work_keys_str_mv | AT stewartfparker pagodanesolutionandsolidstatevibrationalspectra AT hannahemason pagodanesolutionandsolidstatevibrationalspectra AT campbelltwilson pagodanesolutionandsolidstatevibrationalspectra AT adamjjackson pagodanesolutionandsolidstatevibrationalspectra |