Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F23%3A73621695" target="_blank" >RIV/61989592:15640/23:73621695 - isvavai.cz</a>

Result on the web

<a href="https://pubs.rsc.org/en/content/articlelanding/2023/CP/D3CP02412A" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2023/CP/D3CP02412A</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d3cp02412a" target="_blank" >10.1039/d3cp02412a</a>

Result language

angličtina

Original language name

Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes

Original language description

A recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridineMIDLINE HORIZONTAL ELLIPSISperfluorohaloarene complexes as examples. For all complexes, we find a strong linear correlation between the different terms of the interaction-induced changes of the IR band associated with an intermolecular halogen bond stretching mode and the corresponding terms of the interaction energy, which implies that the interaction components play similar roles in both properties. This is not true for other vibrational modes localized in one of the monomers studied here, for which the corresponding interaction-induced changes in IR bands may present a completely different decomposition than the interaction energy.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

21002 - Nano-processes (applications on nano-scale); (biomaterials to be 2.9)

Project

—

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

25

Issue of the periodical within the volume

30

Country of publishing house

GB - UNITED KINGDOM

Number of pages

5

Pages from-to

"20173 "- 20177

UT code for WoS article

001032239900001

EID of the result in the Scopus database

2-s2.0-85166253137