Non-covalent interactions in anisole-(CO2)(n) (n=1, 2) complexes

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Non-covalent interactions in anisole-(CO2)(n) (n=1, 2) complexes

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Non-covalent interactions in anisole-(CO2)(n) (n=1, 2) complexes

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Řízení struktury a funkce biomolekul na molekulové úrovni: souhra teorie a experimentu</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

19

Číslo periodika v rámci svazku

34

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

22749-22758

Kód UT WoS článku

000408671600015

EID výsledku v databázi Scopus

2-s2.0-85028664642