ZASTOSOWANIE TOPOLOGICZNEJ ANALIZY FUNKCJI LOKALIZACJI ELEKTRONÓW (ELF) DO BADANIA STRUKTURY ELEKTRONOWEJ MOLEKUŁ
Journal Title: Wiadomości Chemiczne - Year 2019, Vol 73, Issue 1
Abstract
In 1990 Becke and Edgecombe proposed a description of electron localisation in atomic and molecular systems based on the formalism of the second-order reduced density matrices in the form of Electron Localisation Function, ELF. In 1994 Silvi and Savin, of Pierre and Marie Curie University in Paris, presented how to describe local electronic structure of chemical bonds and how to classify them based on topological analysis of ELF, thereby used the methodology developed in 1970s by Bader to study the topology of molecular electron density. In 2003 Popelier formulated a capacious methodology: „Quantum Chemical Topology”, which groups under one umbrella all methods of computational quantum chemistry using concepts such as: attractor, basin of attractor, gradient vector field, gradient path, and in 2010 a conference was held, entitled: „Twenty Years ELF” referring to the 20 year period of reserach using the topological analysis of ELF. The author, since 1994 working – in collaboration with Prof. Silvi – on the application of the topological analysis of ELF for elucidation of electronic structure of molecules and mechanism of chemical reactions, discusses the methodology of research and presents example of the results concerning the nature of chemical bonding in molecular systems.
Authors and Affiliations
Sławomir Berski
Keywords
Related Articles
- EP ID EP565941
- DOI -
- Views 200
- Downloads 0
Znaczenie i przykłady zastosowania banków pseudoatomów asferycznych w krystalografii małych cząsteczek i ich potencjalne wykorzystanie w krystalografii makromolekuł
X-rays are diffracted by the electron density of crystals. Thus, the correct analysis of a single crystal X-ray diffraction pattern can provide information about the distribution of the electron density. How precise and...
Przewodnictwo protonowe w sieciach metalo-organicznych : nowe możliwości w technologii ogniw paliwowych
Nowadays energy demands are huge and still increasing. This fact drives the search for modern technologies which are economically advantageous and environmentally friendly. A fuel cell technology is one of many solutions...
Syntetyczne odpowiedniki fosfoenolopirogronianu, czyli jak naśladować biosyntezę kwasów ulozonowych
Ulosonic acids are key intermediated in many important biochemical pathways. One of them is DAH, which takes part in the shikimic acid pathway, as precursor in aromatic amino acids biosynthesis [1]. Another interesting c...
Syntezy układu tiazolo[4,5-d]pirymidyny
This review is focused on the literature data about the preparation of the thiazolo[4,5-d]pyrimidine scaffold. The synthesis of this ring system has been accomplished by various methods. The synthesis can proceed via a p...
Okruchy XXXI. Antoni Grabowski – chemik-esperantysta
brak