Abstract
We present experimental and theoretical findings on the geometry of polycrystalline para hexaphenyl via Raman scattering. The planarity of the molecule is affected by hydrostatic pressure and temperature. Our studies indicate that the potential energy curve which governs the torsional motion between neighboring phenyl rings is "W" shaped. We determine the activation energy to promote the molecule from a nonplanar to a planar state to be 0.04 eV, in good agreement with our quantum chemical calculations. From the relative intensities of the 1280cm-1 to the 1220cm-1 Raman modes we show that high pressure planarizes the molecules, modifying the "W"-shaped potential energy curve to a "U"-shaped one.
Recommended Citation
S. Guha et al., "Planarity of para Hexaphenyl," Physical Review Letters, vol. 82, no. 18, pp. 3625 - 3628, American Physical Society (APS), May 1999.
The definitive version is available at https://doi.org/10.1103/PhysRevLett.82.3625
Department(s)
Chemistry
International Standard Serial Number (ISSN)
0031-9007; 1079-7114
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 1999 American Physical Society (APS), All rights reserved.
Publication Date
01 May 1999
