Différences entre les versions de « Abstract pool for the NCI workshop »
| Ligne 11 : | Ligne 11 : | ||
| − | == | + | == Slawomir J. Grabowski == |
| − | ''Chemistry and | + | ''Faculty of Chemistry, University of the Basque Country UPV/EHU, |
| − | '' | + | and Donostia International Physics Center (DIPC),P.K. 1072, 20080 Donostia, Spain'' |
| + | ''IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain'' | ||
| − | <big> ''' | + | <big> '''Non-covalent interactions: characteristics and mechanisms of formation - the topological approach''' </big> |
| + | |||
| + | Numerous non-covalent interactions are characterized by the electron charge transfer from the Lewis base unit | ||
| + | to the Lewis acid center [1]. This is connected with the other processes reflected by the change of | ||
| + | geometrical, energetic and topological parameters. For example, different characteristics of the hydrogen bond | ||
| + | and various criteria of the existence of this interaction were discussed in the literature [2]. | ||
| + | One can mention the topological criteria of Koch and Popelier [3,4]. On the other hand, the hydrogen bond | ||
| + | mechanism was discussed in terms of NBO method [5]. | ||
| + | Very recently it was found that the hydrogen bond, the halogen bond and other non-covalent interactions | ||
| + | are steered by the same processes [6]. This is reflected by the same changes of parameters. | ||
| + | For example, the A-H...B hydrogen bond formation is connected with the increase of the positive | ||
| + | charge of H-atom and the decrease of its volume. The same changes are observed for X-halogen atom | ||
| + | in the A-X...B halogen bond. Various similarities and differences between numerous non-covalent interactions may be discussed. | ||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
'''References''' | '''References''' | ||
Version du 1 avril 2013 à 14:12
<<< 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
- Don't forget to send us an email with the type of contribution you would like to make
Slawomir J. Grabowski
Faculty of Chemistry, University of the Basque Country UPV/EHU, and Donostia International Physics Center (DIPC),P.K. 1072, 20080 Donostia, Spain IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain
Non-covalent interactions: characteristics and mechanisms of formation - the topological approach
Numerous non-covalent interactions are characterized by the electron charge transfer from the Lewis base unit to the Lewis acid center [1]. This is connected with the other processes reflected by the change of geometrical, energetic and topological parameters. For example, different characteristics of the hydrogen bond and various criteria of the existence of this interaction were discussed in the literature [2]. One can mention the topological criteria of Koch and Popelier [3,4]. On the other hand, the hydrogen bond mechanism was discussed in terms of NBO method [5]. Very recently it was found that the hydrogen bond, the halogen bond and other non-covalent interactions are steered by the same processes [6]. This is reflected by the same changes of parameters. For example, the A-H...B hydrogen bond formation is connected with the increase of the positive charge of H-atom and the decrease of its volume. The same changes are observed for X-halogen atom in the A-X...B halogen bond. Various similarities and differences between numerous non-covalent interactions may be discussed.
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.