Assessing the Accuracy of SAPT(DFT) Interaction Energies by Comparison with Experimentally Derived Noble Gas Potentials and Molecular Crystal Lattice Energies

ChemPhysChem ◽  
2012 ◽  
Vol 13 (17) ◽  
pp. 3981-3988 ◽  
Author(s):  
Andrew J. Bordner
Keyword(s):  
Crystal Lattice ◽  
Molecular Crystal ◽  
Noble Gas ◽  
Interaction Energies ◽  
Lattice Energies

Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides

2018 ◽  
Vol 233 (9-10) ◽  
pp. 641-648 ◽  
Author(s):  
Mark A. Spackman
Keyword(s):  
Intermolecular Interactions ◽  
Cyclic Ethers ◽  
Interaction Energies ◽  
X Ray Diffraction ◽  
Weakly Bound ◽  
X Ray ◽  
Experimental Interaction ◽  
Lattice Energies ◽  
Experimental Electron Density ◽  
Careful Investigation

Abstract CE-B3LYP model energies are used to investigate intermolecular interactions in crystals of the relatively weakly bound cyclic ethers, as well as a number of substituted epoxides that have been the focus of high-quality experimental electron density studies. This approach readily provides a complete picture of all intermolecular interactions in these molecular crystals, and CE-B3LYP lattice energies for the unsubstituted cyclic ethers are in excellent agreement with available thermodynamic data. When compared with the outcomes of multipole modelling of X-ray diffraction data, these results suggest that experimental interaction energies are typically underestimated and, contrarily, experimental lattice energies are typically overestimated. These observations deserve careful investigation.

Polyacene dianion crystal lattice energies and thermodynamic stabilities: the quantitative effect of aromaticity

1981 ◽  
Vol 103 (20) ◽  
pp. 6057-6061 ◽  
Author(s):  
Gerald R. Stevenson ◽  
Steven S. Zigler ◽  
Richard C. Reiter
Keyword(s):  
Crystal Lattice ◽  
Quantitative Effect ◽  
Lattice Energies

Thermodynamics of Sublimation, Crystal Lattice Energies, and Crystal Structures of Racemates and Enantiomers: (+)- and (±)-Ibuprofen

2004 ◽  
Vol 93 (3) ◽  
pp. 654-666 ◽  
Author(s):  
German L. Perlovich ◽  
Sergey V. Kurkov ◽  
Lars Kr. Hansen ◽  
Annette Bauer-Brandl
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
Lattice Energies
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