Quantifying the intrinsic strength of C–H⋯O intermolecular interactions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F23%3A00572517" target="_blank" >RIV/61389013:_____/23:00572517 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/23:00572517
Result on the web
<a href="https://www.mdpi.com/1420-3049/28/11/4478" target="_blank" >https://www.mdpi.com/1420-3049/28/11/4478</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/molecules28114478" target="_blank" >10.3390/molecules28114478</a>

Result language
angličtina
Original language name
Quantifying the intrinsic strength of C–H⋯O intermolecular interactions
Original language description
It has been recognized that the C–H⋯O structural motif can be present in destabilizing as well as highly stabilizing intermolecular environments. Thus, it should be of interest to describe the strength of the C–H⋯O hydrogen bond for constant structural factors so that this intrinsic strength can be quantified and compared to other types of interactions. This description is provided here for C2h-symmetric dimers of acrylic acid by means of the calculations that employ the coupled-cluster theory with singles, doubles, and perturbative triples [CCSD(T)] together with an extrapolation to the complete basis set (CBS) limit. Dimers featuring the C–H⋯O and O–H⋯O hydrogens bonds are carefully investigated in a wide range of intermolecular separations by the CCSD(T)/CBS approach, and also by the symmetry-adapted perturbation theory (SAPT) method, which is based on the density-functional theory (DFT) treatment of monomers. While the nature of these two types of hydrogen bonding is very similar according to the SAPT-DFT/CBS calculations and on the basis of a comparison of the intermolecular potential curves, the intrinsic strength of the C–H⋯O interaction is found to be about a quarter of its O–H⋯O counterpart that is less than one might anticipate.n
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10404 - Polymer science

Project
<a href="/en/project/GA22-03187S" target="_blank" >GA22-03187S: Rational Design of Polysaccharide‐based Particulate Systems for the Delivery of Mucosal Therapeutics with Broad Spectrum of Biological Activities</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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