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Figure 10
Schematic representation of the potential and kinetic energy components of a molecule in sofa and half-chair conformations, for the isolated molecule, and the molecule embedded in a crystal environment. Eo denotes the potential energy of the molecule in the sofa and half-chair conformations at 0 K, [E^{\prime}] denotes the energies increased by the ring-puckering vibrations, i.e. [E^{\prime}_s = E^{\circ}_s+ \langle E_s\rangle] [see equations (1)[link] and (2[link])], and [E^{\prime\prime}] includes the interaction energies in the crystal lattice; subscripts s and h refer to the sofa and half-chair conformations, respectively.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 56| Part 5| October 2000| Pages 872-881
doi:10.1107/S0108768100005905
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