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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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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

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OECD FORD branch

30104 - Pharmacology and pharmacy

Project

—

Continuities

S - Specificky vyzkum na vysokych skolach<br>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

ChemistrySelect

ISSN

2365-6549

e-ISSN

—

Volume of the periodical

8

Issue of the periodical within the volume

13

Country of publishing house

DE - GERMANY

Number of pages

8

Pages from-to

e202204485

UT code for WoS article

000962391100001

EID of the result in the Scopus database

2-s2.0-85152052757