Structure and dynamics of maleic anhydride

Stewart F. Parker; Chick C. Wilson; John Tomkinson; David A. Keen; Kenneth Shankland; Anibal J. Ramirez-Cuesta; Philip C.H. Mitchell; Alastair J. Florence; Norman Shankland

doi:10.1021/jp0038005

Structure and dynamics of maleic anhydride

Stewart F. Parker, Chick C. Wilson, John Tomkinson, David A. Keen, Kenneth Shankland, Anibal J. Ramirez-Cuesta, Philip C.H. Mitchell, Alastair J. Florence, Norman Shankland

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13 Scopus citations

Abstract

We have carried out a comprehensive characterization of the structure and dynamics of maleic anhydride using experimental (single-crystal neutron diffraction, infrared, Raman and inelastic neutron scattering (INS) spectroscopies) and computational methods (AM1 and two levels of density functional theory). The structure is largely in agreement with previous work, although with more accurate atomic positions. However, the report of an unusually short C=C bond length is not supported by this work. The combination of ab initio results and INS spectra has confirmed the assignments of the internal modes. In addition, the complete lattice mode region is observed and assigned for the first time. Force fields derived by empirical means and from the ab initio data have been obtained and show differences, although both accurately predict the INS spectrum.

Original language	English
Pages (from-to)	3064-3070
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	105
Issue number	13
DOIs	https://doi.org/10.1021/jp0038005
State	Published - Apr 5 2001
Externally published	Yes

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title = "Structure and dynamics of maleic anhydride",

abstract = "We have carried out a comprehensive characterization of the structure and dynamics of maleic anhydride using experimental (single-crystal neutron diffraction, infrared, Raman and inelastic neutron scattering (INS) spectroscopies) and computational methods (AM1 and two levels of density functional theory). The structure is largely in agreement with previous work, although with more accurate atomic positions. However, the report of an unusually short C=C bond length is not supported by this work. The combination of ab initio results and INS spectra has confirmed the assignments of the internal modes. In addition, the complete lattice mode region is observed and assigned for the first time. Force fields derived by empirical means and from the ab initio data have been obtained and show differences, although both accurately predict the INS spectrum.",

author = "Parker, {Stewart F.} and Wilson, {Chick C.} and John Tomkinson and Keen, {David A.} and Kenneth Shankland and Ramirez-Cuesta, {Anibal J.} and Mitchell, {Philip C.H.} and Florence, {Alastair J.} and Norman Shankland",

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T1 - Structure and dynamics of maleic anhydride

AU - Parker, Stewart F.

AU - Wilson, Chick C.

AU - Tomkinson, John

AU - Keen, David A.

AU - Shankland, Kenneth

AU - Ramirez-Cuesta, Anibal J.

AU - Mitchell, Philip C.H.

AU - Florence, Alastair J.

AU - Shankland, Norman

PY - 2001/4/5

Y1 - 2001/4/5

N2 - We have carried out a comprehensive characterization of the structure and dynamics of maleic anhydride using experimental (single-crystal neutron diffraction, infrared, Raman and inelastic neutron scattering (INS) spectroscopies) and computational methods (AM1 and two levels of density functional theory). The structure is largely in agreement with previous work, although with more accurate atomic positions. However, the report of an unusually short C=C bond length is not supported by this work. The combination of ab initio results and INS spectra has confirmed the assignments of the internal modes. In addition, the complete lattice mode region is observed and assigned for the first time. Force fields derived by empirical means and from the ab initio data have been obtained and show differences, although both accurately predict the INS spectrum.

AB - We have carried out a comprehensive characterization of the structure and dynamics of maleic anhydride using experimental (single-crystal neutron diffraction, infrared, Raman and inelastic neutron scattering (INS) spectroscopies) and computational methods (AM1 and two levels of density functional theory). The structure is largely in agreement with previous work, although with more accurate atomic positions. However, the report of an unusually short C=C bond length is not supported by this work. The combination of ab initio results and INS spectra has confirmed the assignments of the internal modes. In addition, the complete lattice mode region is observed and assigned for the first time. Force fields derived by empirical means and from the ab initio data have been obtained and show differences, although both accurately predict the INS spectrum.

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Structure and dynamics of maleic anhydride

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