Différences entre les versions de « Abstract pool for the NCI workshop »
| Ligne 20 : | Ligne 20 : | ||
The bulk and surface structure of molecular and layered crystals is determined by | The bulk and surface structure of molecular and layered crystals is determined by | ||
a delicate balance of non-covalent forces[1,2], which are extremely difficult to model | a delicate balance of non-covalent forces[1,2], which are extremely difficult to model | ||
| − | computationally. Lack of chemical insight into these | + | computationally. Lack of chemical insight into these interactions is |
a limitation in a priori structural design. In this talk, I will present | a limitation in a priori structural design. In this talk, I will present | ||
topological approaches that allow the chemist to recover intuitive concepts | topological approaches that allow the chemist to recover intuitive concepts | ||
from density-funcitonal calculations in periodic solids. These include the non-covalent interactions | from density-funcitonal calculations in periodic solids. These include the non-covalent interactions | ||
| − | (NCI) analysis, the electron localization function (ELF) and the molecular | + | (NCI) analysis, the electron localization function (ELF), and the molecular |
electrostatic potential (MEP). Chemical features such as lone-pairs, pi-stacking, | electrostatic potential (MEP). Chemical features such as lone-pairs, pi-stacking, | ||
weak hydrogen bonds, caged electrons... come together in the experimental crystal structure and | weak hydrogen bonds, caged electrons... come together in the experimental crystal structure and | ||
Version du 11 février 2013 à 22:46
<<< Topological Approaches to Intermolecular Interactions workshop main page
You can add your abstract below:
- first : log in;
- click on "edit", on the righthand corner above the the line below "Your name"
- copy the example given (also available >>> here) and paste it at the end of this page
- fill in the fields with your data
- >>> How to insert a picture in your abstract
Alberto Otero de la Roza
Chemistry and Chemical Biology, School of Natural Sciences University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA
Topological methods for non-covalent interactions in solids
The bulk and surface structure of molecular and layered crystals is determined by a delicate balance of non-covalent forces[1,2], which are extremely difficult to model computationally. Lack of chemical insight into these interactions is a limitation in a priori structural design. In this talk, I will present topological approaches that allow the chemist to recover intuitive concepts from density-funcitonal calculations in periodic solids. These include the non-covalent interactions (NCI) analysis, the electron localization function (ELF), and the molecular electrostatic potential (MEP). Chemical features such as lone-pairs, pi-stacking, weak hydrogen bonds, caged electrons... come together in the experimental crystal structure and can be identified directly using the aforementioned tools.
References
[1] E. Johnson et al., J. Am. Chem. Soc. 132 (2010) 6498
[2] A. Otero-de-la-Roza et al., Phys. Chem. Chem. Phys. 14 (2012) 12165.