Molecular Motion in Crystalline Naphthalene: Analysis of Multi-Temperature X-Ray and Neutron Diffraction Data
- 27 September 2006
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 110 (41), 11695-11703
- https://doi.org/10.1021/jp062953a
Abstract
Single crystals of h8-naphthalene have been examined by both X-ray and neutron diffraction over a range of temperatures from 5 to 295 K. The aim of this case study was to measure the anisotropic displacement parameters (ADPs) of carbons and hydrogens and to interpret them using the model of thermal motion proposed by Bürgi and Capelli (Acta Cryst.2000, A56, 403). The traditional rigid-body analysis expresses the low-frequency motions in terms of molecular translations and librations only, whereas the Bürgi−Capelli treatment also includes the high-frequency internal modes. We show that a considerable improvement occurs by representing the internal modes by a single second-rank tensor and that a further improvement follows by including a Grüneisen parameter to account for volume thermal expansion. By applying the treatment to multi-temperature diffraction data, there is a considerable reduction in the ratio of number of adjustable parameters/number of independent observations.Keywords
This publication has 43 references indexed in Scilit:
- Charge Density Study of Naphthalene Based on X-ray Diffraction Data at Four Different Temperatures and Theoretical CalculationsThe Journal of Physical Chemistry A, 2004
- Molecular Motions in Crystalline Anthracene and Naphthalene from Multitemperature Diffraction DataHelvetica Chimica Acta, 2001
- The temperature dependence of the anharmonic properties of crystalline naphthalene-d8Acta Crystallographica Section A, 1982
- Temperature dependence of thermal motion in crystalline naphthaleneActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1982
- The structure of bis-π-cyclopentadienyl(toluene-3,4-dithiolato)molybdenumActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1969
- On the rigid-body motion of molecules in crystalsActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1968
- Vibrational Spectra and Assignment of Naphthalene and Naphthalene-d-8The Journal of Chemical Physics, 1955
- The Infrared Spectra of Naphthalene Crystals, Vapor, and SolutionsThe Journal of Chemical Physics, 1952
- L'effet Raman et le pivotement des molécules dans les cristaux. Théorie générale et vérification expérimentale dans le cas du naphtalèneJournal de Physique et le Radium, 1941
- Theorie des festen Zustandes einatomiger ElementeAnnalen der Physik, 1912