Non-covalent interactions in anisole-(CO2)(n) (n=1, 2) complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00478540" target="_blank" >RIV/61388963:_____/17:00478540 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c7cp03763e" target="_blank" >http://dx.doi.org/10.1039/c7cp03763e</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7cp03763e" target="_blank" >10.1039/c7cp03763e</a>
Alternative languages
Result language
angličtina
Original language name
Non-covalent interactions in anisole-(CO2)(n) (n=1, 2) complexes
Original language description
Non-covalent interactions are ubiquitous and represent a very important binding motif. The direct experimental measurement of binding energies in complexes has been elusive for a long time despite its importance, for instance, for understanding and predicting the structure of bio-macromolecules. Here, we report a combined experimental and computational analysis on the 1 : 1 and 1 : 2 clusters formed by anisole (methoxybenzene) and carbon dioxide molecules. We have obtained a detailed description of the interaction between CO2 and anisole. This system represents quite a challenging test for the presently available experimental and theoretical methods for the characterization of weakly bound molecular complexes. The results, evaluated in the framework of previous studies on anisole clusters, show a very good agreement between experimental and theoretical data. A comparison of the experimental and computational data enabled the binding energy values of the 1 : 1 and 1 : 2 clusters to be determined in the ground electronic state of the neutral and cation complex and in the first excited singlet state of the neutral complex. In addition, it was possible to adduce the presence of different 1 : 1(+) conformers, prepared by direct ionization of the 1 : 1 complex or by dissociative ionization of the 1 : 2 complex.
Czech name
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Czech description
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Classification
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Controlling structure and function of biomolecules at the molecular scale: theory meets experiment</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
19
Issue of the periodical within the volume
34
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
22749-22758
UT code for WoS article
000408671600015
EID of the result in the Scopus database
2-s2.0-85028664642