Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F23%3A10472132" target="_blank" >RIV/00216208:11160/23:10472132 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=n0U_jOtyen" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=n0U_jOtyen</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/slct.202204485" target="_blank" >10.1002/slct.202204485</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Popis výsledku v původním jazyce

Surface enhanced Raman scattering (SERS) experiments were used to evaluate the adsorption and orientation of 5-bromo-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxybenzamide (BTB) adsorbed on silver colloid and the results were compared to normal Raman spectra of BTB. Density functional theory (DFT) analysis was used to theoretically validate the observed spectra of BTB. BTB and BTB-Ag-6 molecular structures were optimized at first. The BTB molecule is adsorbed with the Ag-6 with energy of -10.67 eV through atoms, O-9, F-22 and Br-17 atoms. The charge transfer interaction between Ag-6 clusters and BTB, which lead to BTB adsorption on Ag-6 metal clusters, is confirmed by the Frontier Molecular Orbitals (FMOs) study. The BTB chemisorbed on silver with a tilted orientation, as confirmed by SERS spectral analysis and the accompanying results were theoretically justified.

Název v anglickém jazyce

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Popis výsledku anglicky

Surface enhanced Raman scattering (SERS) experiments were used to evaluate the adsorption and orientation of 5-bromo-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxybenzamide (BTB) adsorbed on silver colloid and the results were compared to normal Raman spectra of BTB. Density functional theory (DFT) analysis was used to theoretically validate the observed spectra of BTB. BTB and BTB-Ag-6 molecular structures were optimized at first. The BTB molecule is adsorbed with the Ag-6 with energy of -10.67 eV through atoms, O-9, F-22 and Br-17 atoms. The charge transfer interaction between Ag-6 clusters and BTB, which lead to BTB adsorption on Ag-6 metal clusters, is confirmed by the Frontier Molecular Orbitals (FMOs) study. The BTB chemisorbed on silver with a tilted orientation, as confirmed by SERS spectral analysis and the accompanying results were theoretically justified.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>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

ChemistrySelect

ISSN

2365-6549

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

e202204485

Kód UT WoS článku

000962391100001

EID výsledku v databázi Scopus

2-s2.0-85152052757