Supramolecular Covalence in Bifurcated Chalcogen Bonding

J 2017

Supramolecular Covalence in Bifurcated Chalcogen Bonding

BORA, Pankaj Lochan, Martin NOVÁK, Jan NOVOTNÝ, Cina FOROUTANNEJAD, Radek MAREK et. al.

Základní údaje

Originální název

Supramolecular Covalence in Bifurcated Chalcogen Bonding

Autoři

BORA, Pankaj Lochan (356 Indie, domácí), Martin NOVÁK (203 Česká republika, domácí), Jan NOVOTNÝ (203 Česká republika, domácí), Cina FOROUTANNEJAD (364 Írán, domácí) a Radek MAREK (203 Česká republika, garant, domácí)

Vydání

Chemistry - A European Journal, Weinheim, Wiley, 2017, 0947-6539

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Německo

Utajení

není předmětem státního či obchodního tajemství

Odkazy

DOI: 10.1002/chem.201700179

Impakt faktor

Impact factor: 5.160

Kód RIV

RIV/00216224:14740/17:00096314

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1002/chem.201700179

UT WoS

000402640600024

Klíčová slova anglicky

chalcogen bond;supramolecule;covalence;NBO;molecular orbitals;interacting quantum atoms;QTAIM

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 19. 2. 2018 08:35, prof. RNDr. Radek Marek, Ph.D.

Anotace

V originále

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.

Návaznosti

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Přiložené soubory

CEJ17_23_7315.pdf

Požádat o autorskou verzi souboru

Citovat

BORA, Pankaj Lochan, Martin NOVÁK, Jan NOVOTNÝ, Cina FOROUTANNEJAD a Radek MAREK. Supramolecular Covalence in Bifurcated Chalcogen Bonding. Chemistry - A European Journal. Weinheim: Wiley, 2017, roč. 23, č. 30, s. 7315-7323. ISSN 0947-6539. Dostupné z: https://dx.doi.org/10.1002/chem.201700179.

@article{1375788,
   author = {Bora, Pankaj Lochan and Novák, Martin and Novotný, Jan and Foroutannejad, Cina and Marek, Radek},
   article_location = {Weinheim},
   article_number = {30},
   doi = {http://dx.doi.org/10.1002/chem.201700179},
   keywords = {chalcogen bond;supramolecule;covalence;NBO;molecular orbitals;interacting quantum atoms;QTAIM},
   language = {eng},
   issn = {0947-6539},
   journal = {Chemistry - A European Journal},
   title = {Supramolecular Covalence in Bifurcated Chalcogen Bonding},
   url = {http://dx.doi.org/10.1002/chem.201700179},
   volume = {23},
   year = {2017}
}

TY  - JOUR
ID  - 1375788
AU  - Bora, Pankaj Lochan - Novák, Martin - Novotný, Jan - Foroutannejad, Cina - Marek, Radek
PY  - 2017
TI  - Supramolecular Covalence in Bifurcated Chalcogen Bonding
JF  - Chemistry - A European Journal
VL  - 23
IS  - 30
SP  - 7315-7323
EP  - 7315-7323
PB  - Wiley
SN  - 09476539
KW  - chalcogen bond;supramolecule;covalence;NBO;molecular orbitals;interacting quantum atoms;QTAIM
UR  - http://dx.doi.org/10.1002/chem.201700179
L2  - http://dx.doi.org/10.1002/chem.201700179
N2  - 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.
ER  -

BORA, Pankaj Lochan, Martin NOVÁK, Jan NOVOTNÝ, Cina FOROUTANNEJAD a Radek MAREK. Supramolecular Covalence in Bifurcated Chalcogen Bonding. \textit{Chemistry - A European Journal}. Weinheim: Wiley, 2017, roč.~23, č.~30, s.~7315-7323. ISSN~0947-6539. Dostupné z: https://dx.doi.org/10.1002/chem.201700179.

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