Quantum information-based analysis of electron-deficient bonds
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00505693" target="_blank" >RIV/61388955:_____/19:00505693 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/00216208:11320/19:10397691
Výsledek na webu
<a href="http://hdl.handle.net/11104/0297104" target="_blank" >http://hdl.handle.net/11104/0297104</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.5093497" target="_blank" >10.1063/1.5093497</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Quantum information-based analysis of electron-deficient bonds
Popis výsledku v původním jazyce
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here, for the first time, we extend the use of this mathematical toolbox for the description of electron-deficient bonds. We start by verifying the theory on the textbook example of a molecule with three-center two-electron bonds, namely, diborane(6). We then show that the correlation theory of the chemical bond is able to properly describe the bonding situation in more exotic molecules which have been synthesized and characterized only recently, in particular, the diborane molecule with four hydrogen atoms [diborane(4)] and a neutral zerovalent s-block beryllium complex, whose surprising stability was attributed to a strong three-center two-electron π bond stretching across the C-Be-C core. Our approach is of high importance especially in the light of a constant chase after novel compounds with extraordinary properties where the bonding is expected to be unusual.
Název v anglickém jazyce
Quantum information-based analysis of electron-deficient bonds
Popis výsledku anglicky
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here, for the first time, we extend the use of this mathematical toolbox for the description of electron-deficient bonds. We start by verifying the theory on the textbook example of a molecule with three-center two-electron bonds, namely, diborane(6). We then show that the correlation theory of the chemical bond is able to properly describe the bonding situation in more exotic molecules which have been synthesized and characterized only recently, in particular, the diborane molecule with four hydrogen atoms [diborane(4)] and a neutral zerovalent s-block beryllium complex, whose surprising stability was attributed to a strong three-center two-electron π bond stretching across the C-Be-C core. Our approach is of high importance especially in the light of a constant chase after novel compounds with extraordinary properties where the bonding is expected to be unusual.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2019
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
—
Svazek periodika
150
Číslo periodika v rámci svazku
20
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
11
Strana od-do
204117
Kód UT WoS článku
000473301400022
EID výsledku v databázi Scopus
2-s2.0-85066784939