TY - JOUR
T1 - Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials
T2 - Biphenylene - A Mills-Nixon molecule
AU - Verdal, Nina
AU - Hudson, Bruce S.
N1 - Funding Information:
The authors thank the Rutherford Appleton Laboratory for neutron beam access on the TOSCA spectrometer at the ISIS Facility. We thank D.G. Allis for assistance with the DMol 3 calculations. This work was supported by US National Science Foundation Grant CHE 0240104.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2007/2/5
Y1 - 2007/2/5
N2 - The optimized geometry and vibrational frequencies have been determined for biphenylene using isolated molecule and periodic DFT calculations. The results correspond exceedingly well with the observed inelastic neutron scattering spectrum and the structure deduced from X-ray diffraction measurements at 130 K. The extent of agreement shows that this combination of theory and experimental methods is suitable for detection and confirmation of relatively small structural effects whose detection by diffraction studies may be compromised by crystal disorder. In the case of biphenylene this interest stems from the fact that it is the epitomical Mills-Nixon molecule.
AB - The optimized geometry and vibrational frequencies have been determined for biphenylene using isolated molecule and periodic DFT calculations. The results correspond exceedingly well with the observed inelastic neutron scattering spectrum and the structure deduced from X-ray diffraction measurements at 130 K. The extent of agreement shows that this combination of theory and experimental methods is suitable for detection and confirmation of relatively small structural effects whose detection by diffraction studies may be compromised by crystal disorder. In the case of biphenylene this interest stems from the fact that it is the epitomical Mills-Nixon molecule.
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U2 - 10.1016/j.cplett.2006.12.032
DO - 10.1016/j.cplett.2006.12.032
M3 - Article
AN - SCOPUS:33846204323
SN - 0009-2614
VL - 434
SP - 241
EP - 244
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -