Quantum information-based analysis of electron-deficient bonds

Jan Brandejs, Libor Veis, Szilárd Szalay, Gergely Barcza, Jiří Pittner, O. Legeza

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Article number204117
JournalJournal of Chemical Physics
Volume150
Issue number20
DOIs
Publication statusPublished - May 28 2019

Fingerprint

diborane
Chemical bonds
chemical bonds
Correlation theory
Molecules
Electrons
molecules
electrons
Beryllium
textbooks
information theory
Textbooks
Information theory
beryllium
Stretching
Hydrogen
hydrogen atoms
Atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Brandejs, J., Veis, L., Szalay, S., Barcza, G., Pittner, J., & Legeza, O. (2019). Quantum information-based analysis of electron-deficient bonds. Journal of Chemical Physics, 150(20), [204117]. https://doi.org/10.1063/1.5093497

Quantum information-based analysis of electron-deficient bonds. / Brandejs, Jan; Veis, Libor; Szalay, Szilárd; Barcza, Gergely; Pittner, Jiří; Legeza, O.

In: Journal of Chemical Physics, Vol. 150, No. 20, 204117, 28.05.2019.

Research output: Contribution to journalArticle

Brandejs, J, Veis, L, Szalay, S, Barcza, G, Pittner, J & Legeza, O 2019, 'Quantum information-based analysis of electron-deficient bonds', Journal of Chemical Physics, vol. 150, no. 20, 204117. https://doi.org/10.1063/1.5093497
Brandejs, Jan ; Veis, Libor ; Szalay, Szilárd ; Barcza, Gergely ; Pittner, Jiří ; Legeza, O. / Quantum information-based analysis of electron-deficient bonds. In: Journal of Chemical Physics. 2019 ; Vol. 150, No. 20.
@article{92e45d0c6b904e87b61a4c2a23818572,
title = "Quantum information-based analysis of electron-deficient bonds",
abstract = "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.",
author = "Jan Brandejs and Libor Veis and Szil{\'a}rd Szalay and Gergely Barcza and Jiř{\'i} Pittner and O. Legeza",
year = "2019",
month = "5",
day = "28",
doi = "10.1063/1.5093497",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Quantum information-based analysis of electron-deficient bonds

AU - Brandejs, Jan

AU - Veis, Libor

AU - Szalay, Szilárd

AU - Barcza, Gergely

AU - Pittner, Jiří

AU - Legeza, O.

PY - 2019/5/28

Y1 - 2019/5/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85066784939&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85066784939&partnerID=8YFLogxK

U2 - 10.1063/1.5093497

DO - 10.1063/1.5093497

M3 - Article

C2 - 31153207

AN - SCOPUS:85066784939

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 20

M1 - 204117

ER -