A simplified force field for non-planar vibrations in aromatic polycyclic hydrocarbons
作者： Giuseppe Filippini , Massimo Simonetta , Carlo Maria Gramaccioli
DOI: 10.1080/00268978400100301
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摘要: A simplified force field for general application to aromatic polycyclic hydrocarbons concerning ‘out-of-plane’ vibration is presented and discussed. discriminating fit frequencies obtained from the vapour phase crystal relevant in this case, harmonic lattice dynamical calculations have been applied purpose. On whole, satisfactory results can be even very simple fields, involving two five torsional coordinates, with no interaction constants: each molecule, constants evaluated geometrical considerations Kekule structures. Examples of isolated molecules crystals benzene, naphthalene, anthracene, phenanthrene pyrene, including some deuterium analogues, are given: average disagreement between observed calculated 13 cm-1 parameter field.
sci-hub.se 参考文章(49)
Willis B. Person, George C. Pimentel, Otto Schnepp, Infrared Studies of Naphthalene and Naphthalene‐d8 Journal of Chemical Physics. ,vol. 23, pp. 230- 233 ,(1955) , 10.1063/1.1741945
F. Stenman, Raman Scattering from Molecular Crystals. I. Powdered Naphthalene The Journal of Chemical Physics. ,vol. 54, pp. 4217- 4222 ,(1971) , 10.1063/1.1674661
G.S. Pawley, G.A. Mackenzie, E.L. Bokhenkov, E.F. Sheka, B. Dorner, J. Kalus, U. Schmelzer, I. Natkaniec, Determination of phonon eigenvectors in naphthalene by fitting neutron scattering intensities Molecular Physics. ,vol. 39, pp. 251- 260 ,(1980) , 10.1080/00268978000100211
A. Roger Gee, G. Wilse Robinson, Raman Spectrum of Crystalline Benzene The Journal of Chemical Physics. ,vol. 46, pp. 4847- 4853 ,(1967) , 10.1063/1.1840646
A. Bree, R.A. Kydd, The raman spectrum of anthracene - d10 Chemical Physics Letters. ,vol. 3, pp. 357- 360 ,(1969) , 10.1016/0009-2614(69)80135-1
U.A. Lutz, W. Hälg, Lattice dynamics of deuterated anthracene Solid State Communications. ,vol. 8, pp. 165- 166 ,(1970) , 10.1016/0038-1098(70)90071-2
D.J. Evans, D.B. Scully, Non-planar vibration frequencies of anthracene Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 20, pp. 891- 900 ,(1964) , 10.1016/0371-1951(64)80090-4
D.B. Scully, D.H. Whiffen, Calculation of the vibration frequencies of naphthalene Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 16, pp. 1409- 1415 ,(1960) , 10.1016/S0371-1951(60)80013-6
H. Bonadeo, G. Taddei, Calculation of dispersion relations and frequency distribution of crystalline benzene The Journal of Chemical Physics. ,vol. 58, pp. 979- 984 ,(1973) , 10.1063/1.1679354
William D. Gwinn, Normal Coordinates: General Theory, Redundant Coordinates, and General Analysis Using Electronic Computers The Journal of Chemical Physics. ,vol. 55, pp. 477- 481 ,(1971) , 10.1063/1.1675776