Cargando…
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5600021/ https://www.ncbi.nlm.nih.gov/pubmed/28932404 http://dx.doi.org/10.1107/S205225251700848X |
_version_ | 1783264170168287232 |
---|---|
author | Mackenzie, Campbell F. Spackman, Peter R. Jayatilaka, Dylan Spackman, Mark A. |
author_facet | Mackenzie, Campbell F. Spackman, Peter R. Jayatilaka, Dylan Spackman, Mark A. |
author_sort | Mackenzie, Campbell F. |
collection | PubMed |
description | The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol(−1) for pairwise energies that span a range of 3.75 MJ mol(−1). The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools. |
format | Online Article Text |
id | pubmed-5600021 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-56000212017-09-20 CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems Mackenzie, Campbell F. Spackman, Peter R. Jayatilaka, Dylan Spackman, Mark A. IUCrJ Research Papers The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol(−1) for pairwise energies that span a range of 3.75 MJ mol(−1). The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools. International Union of Crystallography 2017-07-04 /pmc/articles/PMC5600021/ /pubmed/28932404 http://dx.doi.org/10.1107/S205225251700848X Text en © Campbell F. Mackenzie et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Papers Mackenzie, Campbell F. Spackman, Peter R. Jayatilaka, Dylan Spackman, Mark A. CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems |
title |
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems |
title_full |
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems |
title_fullStr |
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems |
title_full_unstemmed |
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems |
title_short |
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems |
title_sort | crystalexplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5600021/ https://www.ncbi.nlm.nih.gov/pubmed/28932404 http://dx.doi.org/10.1107/S205225251700848X |
work_keys_str_mv | AT mackenziecampbellf crystalexplorermodelenergiesandenergyframeworksextensiontometalcoordinationcompoundsorganicsaltssolvatesandopenshellsystems AT spackmanpeterr crystalexplorermodelenergiesandenergyframeworksextensiontometalcoordinationcompoundsorganicsaltssolvatesandopenshellsystems AT jayatilakadylan crystalexplorermodelenergiesandenergyframeworksextensiontometalcoordinationcompoundsorganicsaltssolvatesandopenshellsystems AT spackmanmarka crystalexplorermodelenergiesandenergyframeworksextensiontometalcoordinationcompoundsorganicsaltssolvatesandopenshellsystems |