A new computational tool for interpreting the infrared spectra of molecular complexes

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

A new computational tool for interpreting the infrared spectra of molecular complexes

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

A new computational tool for interpreting the infrared spectra of molecular complexes

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

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

1463-9084

Svazek periodika

25

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

"11658 "- 11664

Kód UT WoS článku

000969622200001

EID výsledku v databázi Scopus

2-s2.0-85153605784