Počet záznamů: 1
How Does a Container Affect Acidity of its Content: Charge-Depletion Bonding Inside Fullerenes
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SYSNO ASEP 0489832 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název How Does a Container Affect Acidity of its Content: Charge-Depletion Bonding Inside Fullerenes Tvůrce(i) Jaroš, Adam (UOCHB-X) RID, ORCID
Badri, Z. (CZ)
Bora, P. L. (CZ)
Bonab, E. F. (CZ)
Marek, R. (CZ)
Straka, Michal (UOCHB-X) RID, ORCID
Foroutan-Nejad, C. (CZ)Zdroj.dok. Chemistry - A European Journal. - : Wiley - ISSN 0947-6539
Roč. 24, č. 17 (2018), s. 4245-4249Poč.str. 5 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova ab initio calculations ; acidity ; chemical bond theory ; fullerenes Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA17-07091S GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000428376900008 EID SCOPUS 85042620565 DOI 10.1002/chem.201706017 Anotace A recent study (Sci. Adv. 2017, 3, e1602833) has shown that FHOH2 hydrogen bond in a HFH2O pair substantially shortens, and the H-F bond elongates upon encapsulation of the cluster in C-70 fullerene. This has been attributed to compression of the HFH2O pair inside the cavity of C-70. Herein, we present theoretical evidence that the effect is not caused by a mere compression of the H2OHF pair, but it is related to a strong lone-pair- (LP-) bonding with the fullerene cage. To support this argument, a systematic electronic structure study of selected small molecules (HF, H2O, and NH3) and their pairs enclosed in fullerene cages (C-60, C-70, and C-90) has been performed. Bonding analysis revealed unique LP-(cage) interactions with a charge-depletion character in the bonding region, unlike usual LP- bonds. The LP-(cage) interactions were found to be responsible for elongation of the H-F bond. Thus, the HF appears to be more acidic inside the cage. The shortening of the FHOH2 contact in (HFH2O)@C-70 originates from an increased acidity of the HF inside the fullerenes. Such trends were also observed in other studied systems. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2019
Počet záznamů: 1