How Does a Container Affect Acidity of its Content? Charge-Depletion Bonding Inside Fullerenes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F18%3A00100826" target="_blank" >RIV/00216224:14740/18:00100826 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/18:00489832
Result on the web
<a href="http://dx.doi.org/10.1002/chem.201706017" target="_blank" >http://dx.doi.org/10.1002/chem.201706017</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201706017" target="_blank" >10.1002/chem.201706017</a>
Alternative languages
Result language
angličtina
Original language name
How Does a Container Affect Acidity of its Content? Charge-Depletion Bonding Inside Fullerenes
Original language description
A recent study (Sci. Adv. 2017, 3, e1602833) has shown that FH...OH2 hydrogen bond in a HF·H2O pair substantially shortens and the H-F bond elongates upon encapsulation of the cluster in C70 fullerene. This has been attributed to compression of the HF·H2O pair inside the cavity of C70. Here we present theoretical evidence that the effect is not caused by a mere compression of the H2O·HF pair but it is related to a strong lone-pair-pi (LP-pi) 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 (C60, C70, and C90) has been performed. Bonding analysis revealed unique LP-picage interactions with a charge-depletion character in the bonding region, unlike usual LP-pi bonds. The LP-picage 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 FH…OH2 contact in (HF·H2O)@C70 originates from an increased acidity of the HF inside the fullerenes. Such trends are also observed in other studied systems.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
1521-3765
Volume of the periodical
24
Issue of the periodical within the volume
17
Country of publishing house
DE - GERMANY
Number of pages
5
Pages from-to
4245-4249
UT code for WoS article
000428376900008
EID of the result in the Scopus database
2-s2.0-85042620565