0505693 - ÚFCH JH 2020 RIV US eng J - Journal Article
Brandejs, Jan - Veis, Libor - Szalay, S. - Barcza, G. - Pittner, Jiří - Legeza, Ö.
Quantum information-based analysis of electron-deficient bonds.
Journal of Chemical Physics. Roč. 150, č. 20 (2019), č. článku 204117. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA16-12052S; GA ČR(CZ) GA18-24563S; GA ČR(CZ) GJ18-18940Y; GA MŠMT(CZ) LTAUSA17033
Grant - others:AV ČR(CZ) MTA-16-05
Program: Bilaterální spolupráce
Institutional support: RVO:61388955
Keywords : correlation theory * quantum chemistry * electron-deficient bonds
OECD category: Physical chemistry
Impact factor: 2.991, year: 2019
Method of publishing: Open access with time embargo

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.
Permanent Link: http://hdl.handle.net/11104/0297104