Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part I. PhilosophyElectronic Supplementary Information (ESI) is available: the GAUSSIAN input files, the Pixel-SCDS input and output files have been deposited. See http://www.rsc.org/suppdata/ce/b3/b311831b/
- 4 November 2003
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in CrystEngComm
- Vol. 5 (76) , 429-438
- https://doi.org/10.1039/b311831b
Abstract
Calculations on prototypical dimer structures and representative crystal structures of organic compounds have been carried out by SCDS-Pixel, a new method for the evaluation of intermolecular potentials. Systems not included in the set originally employed in calibration of the method are considered, and a significant improvement in performance is obtained by adjustment of the disposable parameters over a wider collection of experimental and computational evidence. The results cast some new light on the organization of molecular crystals, and suggest that the density sums method is an advantageous alternative to atom–atom potential techniques, as concerns both detailed quantitative results and general ways of thinking about crystal packing. While the SCDS-Pixel method, as it is now, is general and applicable to a wide range of chemical systems, further development and improvements are possible and a few sensitive points in this respect are examined.This publication has 7 references indexed in Scilit:
- Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part II. Crystal energy landscapesFor Part I, see ref. 4.Electronic Supplementary Information (ESI) is available: the crystallographic coordinates of all the crystal stuctures considered and the SCDS-Pixel input and output files have been deposited. See http://www.rsc.org/suppdata/ce/b3/b311836c/CrystEngComm, 2003
- Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. 2. An Improved Polarization Model and the Evaluation of Dispersion and Repulsion EnergiesThe Journal of Physical Chemistry B, 2003
- Electrostatic Energies in the 1,4-Dichlorobenzene Polymorph Crystals: the Role of Charge Density Overlap Effects in Crystal Packing AnalysisHelvetica Chimica Acta, 2002
- Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. I. Electrostatic and Polarization Energies in Molecular CrystalsThe Journal of Physical Chemistry B, 2002
- Olefinic vs Aromatic π−H Interaction: A Theoretical Investigation of the Nature of Interaction of First-row Hydrides with Ethene and BenzeneJournal of the American Chemical Society, 2001
- A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application To AmidesThe Journal of Physical Chemistry A, 2000
- Additivity methods in molecular polarizabilityJournal of the American Chemical Society, 1990