Supramolecular Covalence in Bifurcated Chalcogen Bonding

BORA, Pankaj Lochan, Martin NOVÁK, Jan NOVOTNÝ, Cina FOROUTANNEJAD and Radek MAREK. Supramolecular Covalence in Bifurcated Chalcogen Bonding. Chemistry - A European Journal. Weinheim: Wiley, 2017, vol. 23, No 30, p. 7315-7323. ISSN 0947-6539. Available from: https://dx.doi.org/10.1002/chem.201700179.

Basic information

• Original name: Supramolecular Covalence in Bifurcated Chalcogen Bonding
• Authors: BORA, Pankaj Lochan (356 India, belonging to the institution), Martin NOVÁK (203 Czech Republic, belonging to the institution), Jan NOVOTNÝ (203 Czech Republic, belonging to the institution), Cina FOROUTANNEJAD (364 Islamic Republic of Iran, belonging to the institution) and Radek MAREK (203 Czech Republic, guarantor, belonging to the institution).
• Edition: Chemistry - A European Journal, Weinheim, Wiley, 2017, 0947-6539.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: Germany
• Confidentiality degree: is not subject to a state or trade secret
• WWW: DOI: 10.1002/chem.201700179
• Impact factor: Impact factor: 5.160
• RIV identification code: RIV/00216224:14740/17:00096314
• Organization unit: Central European Institute of Technology
• Doi: http://dx.doi.org/10.1002/chem.201700179
• UT WoS: 000402640600024
• Keywords in English: chalcogen bond;supramolecule;covalence;NBO;molecular orbitals;interacting quantum atoms;QTAIM
• Tags: rivok
• Tags: International impact, Reviewed

Abstract

Supramolecular interactions are generally classified as noncovalent. However, recent studies have demonstrated that many of these interactions are stabilized by a significant covalent component. Herein, for systems of the general structure [MX6]2-:YX2 (M=Se or Pt; Y=S, Se, or Te; X=F, Cl, Br, I), featuring bifurcated chalcogen bonding, it is shown that, although electrostatic parameters are useful for estimating the long-range electrostatic component of the interaction, they fail to predict the correct order of binding energies in a series of compounds. Instead, the Lewis basicity of the individual substituents X on the chalcogen atom governs the trends in the binding energies through fine-tuning the covalent character of the chalcogen bond. The effects of substituents on the binding energy and supramolecular electron sharing are consistently identified by an arsenal of theoretical methods, ranging from approaches based on the quantum chemical topology to analytical tools based on the localized molecular orbitals. The chalcogen bonding investigated herein is driven by orbital interactions with significant electron sharing; this can be designated as supramolecular covalence.

Links

• LQ1601, research and development project: Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR