A new computational tool for interpreting the infrared spectra of molecular complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F23%3A73621894" target="_blank" >RIV/61989592:15640/23:73621894 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp03562f" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp03562f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d2cp03562f" target="_blank" >10.1039/d2cp03562f</a>
Alternative languages
Result language
angličtina
Original language name
A new computational tool for interpreting the infrared spectra of molecular complexes
Original language description
The popularity of infrared (IR) spectroscopy is due to its high interpretive power. This study presents a new computational tool for analyzing the IR spectra of molecular complexes in terms of intermolecular interaction energy components. In particular, the proposed scheme enables associating the changes in the IR spectra occurring upon complex formation with individual types of intermolecular interactions (electrostatic, exchange, induction, and dispersion), thus providing a completely new insight into the relations between the spectral features and the nature of interactions in molecular complexes. To demonstrate its interpretive power, we analyze, for selected vibrational modes, which interaction types rule the IR intensity changes upon the formation of two different types of complexes, namely pMIDLINE HORIZONTAL ELLIPSISp stacked (benzeneMIDLINE HORIZONTAL ELLIPSIS1,3,5-trifluorobenzene) and hydrogen-bonded (HCNMIDLINE HORIZONTAL ELLIPSISHNC) systems. The exemplary applications of the new scheme to these two molecular complexes revealed that the interplay of interaction energy components governing their stability might be very different from that behind the IR intensity changes. For example, in the case of the dispersion-bound pMIDLINE HORIZONTAL ELLIPSISp-type complex, dispersion contributions to the interaction induced IR intensity of the selected modes are notably smaller than their first-order (electrostatic and exchange) counterparts.
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
21002 - Nano-processes (applications on nano-scale); (biomaterials to be 2.9)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
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
1463-9084
Volume of the periodical
25
Issue of the periodical within the volume
16
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
"11658 "- 11664
UT code for WoS article
000969622200001
EID of the result in the Scopus database
2-s2.0-85153605784