Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 20, Pages 6545-6551Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp057516v
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The high-resolution X-ray diffraction analysis of the electron density distribution and plane-wave density functional theory has been applied to estimate the lattice energy and barrier to rotation of a benzene ring in the crystal of (eta(6)-C6H6)(2)Cr. Experimental data made it possible to perform analysis of the metal-(pi-ligand) bond and estimate the nature and energy of weak H center dot center dot center dot H and H center dot center dot center dot C intermolecular interactions in the crystal. Summation of the intermolecular H center dot center dot center dot H and H center dot center dot center dot C interaction energies makes it possible to reproduce the experimental sublimation enthalpy value with high accuracy.
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