Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F24%3A10472137" target="_blank" >RIV/00216208:11160/24:10472137 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=kc~tHeX4E1" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=kc~tHeX4E1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/10406638.2023.2228449" target="_blank" >10.1080/10406638.2023.2228449</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations

Popis výsledku v původním jazyce

Density functional theory was used in the present study to report and validate the 4-chloro-2-[(3,5-dichlorophenyl)carbamoyl]phenylbenzenesulfonate&apos;s (CPB) IR, Raman and SERS spectra. The molecular systems, CPB and CPB-Ag6 were initially optimized. Frontier molecular orbital study demonstrates that in CPB-Ag6 complex, charge transfer (CT) interaction occurs between Ag and molecule. CT interaction in the examined systems was further verified by the MEP surface. The CPB is chemisorbed on Ag6 with affinity and a tilted orientation through lone pair electrons of atoms, according to Raman and SERS spectral analyses. Additionally, there was good correlation between the theoretical and observed results. The current study thus lays the path for designing robust SERS active substrates that will be useful for creating biosensors related to the CPB molecule.

Název v anglickém jazyce

Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations

Popis výsledku anglicky

Density functional theory was used in the present study to report and validate the 4-chloro-2-[(3,5-dichlorophenyl)carbamoyl]phenylbenzenesulfonate&apos;s (CPB) IR, Raman and SERS spectra. The molecular systems, CPB and CPB-Ag6 were initially optimized. Frontier molecular orbital study demonstrates that in CPB-Ag6 complex, charge transfer (CT) interaction occurs between Ag and molecule. CT interaction in the examined systems was further verified by the MEP surface. The CPB is chemisorbed on Ag6 with affinity and a tilted orientation through lone pair electrons of atoms, according to Raman and SERS spectral analyses. Additionally, there was good correlation between the theoretical and observed results. The current study thus lays the path for designing robust SERS active substrates that will be useful for creating biosensors related to the CPB molecule.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Polycyclic Aromatic Compounds

ISSN

1040-6638

e-ISSN

1563-5333

Svazek periodika

44

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

3009-3021

Kód UT WoS článku

001015414400001

EID výsledku v databázi Scopus

2-s2.0-85162943190