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Effect of Pressure on Pedal Motion in Stilbene Molecular Crystals and Its Dependence on the Crystallographic Site

Murugan, Arul N and Yashonath, S (2005) Effect of Pressure on Pedal Motion in Stilbene Molecular Crystals and Its Dependence on the Crystallographic Site. In: Journal of Physical Chemistry B, 109 (24). pp. 12107-12114.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp044676i

Abstract

We report computer simulation of a stilbene molecular crystal as a function of pressure up to 4 GPa. Molecular structure and the crystal structure of stilbene have been characterized by calculating the radial distribution function and dihedral angle distribution, features associated with pedal motion and cell parameters. Results suggest that the population of minor conformer at site 2 disappears altogether above 1.25 GPa. In contrast, the population of minor conformer at site 1 remains at around 12 percent. Pedal motion is not observed beyond a pressure of 0.8 and 1.4 GPa at site 1 and site 2, respectively. Specific heat and compressibility exhibit an anomaly around 1.25 GPa. The anomaly seems to be associated with the disappearance of pedal motion at site 2. Initially, increase in pressure leads to an increase in the magnitude of lattice energy, but beyond 0.5 GPa it decreases.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 22 Aug 2005
Last Modified: 07 Feb 2012 09:53
URI: http://eprints.iisc.ernet.in/id/eprint/3411

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