DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide's adsorption in silver hydrosols at various concentrations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F23%3A10472130" target="_blank" >RIV/00216208:11160/23:10472130 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=o4kpPsCrqF" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=o4kpPsCrqF</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2023.121243" target="_blank" >10.1016/j.molliq.2023.121243</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide's adsorption in silver hydrosols at various concentrations

Popis výsledku v původním jazyce

SERS was used to analyze the surface adsorption of a benzohydrazide derivative on silver nanoparticles. Density functional theory (DFT) calculations were used to determine the vibrational assignments in the surface-enhanced Raman scattering (SERS) spectra of (E)-4-methyl-N&apos;-[4-(trifluoromethyl)benzylidene]benzohydrazide (TFB) at various concentrations. TFB mostly adsorbs through C=O group and rings with silver. On the silver surface, however, the adsorption takes place through the ring&apos;s pi-electrons. As concentration of silver hydrosol changes, changes in orientation of TFB occur. TFB is adsorbed with a binding affinity of -131.74 kcal mol-1, suggesting a chemisorption process according to theoretical analysis. The time dependent-DFT analysis gives an adsorption of 310 nm for TFB while with silver complex there is a peak to higher values as a doublet at 520 and 688 nm with lowering of intensity as expected. The changes of thermodynamical parameters during adsorption are all are negative suggesting the adsorption process is spontaneous and exothermic.

Název v anglickém jazyce

DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide's adsorption in silver hydrosols at various concentrations

Popis výsledku anglicky

SERS was used to analyze the surface adsorption of a benzohydrazide derivative on silver nanoparticles. Density functional theory (DFT) calculations were used to determine the vibrational assignments in the surface-enhanced Raman scattering (SERS) spectra of (E)-4-methyl-N&apos;-[4-(trifluoromethyl)benzylidene]benzohydrazide (TFB) at various concentrations. TFB mostly adsorbs through C=O group and rings with silver. On the silver surface, however, the adsorption takes place through the ring&apos;s pi-electrons. As concentration of silver hydrosol changes, changes in orientation of TFB occur. TFB is adsorbed with a binding affinity of -131.74 kcal mol-1, suggesting a chemisorption process according to theoretical analysis. The time dependent-DFT analysis gives an adsorption of 310 nm for TFB while with silver complex there is a peak to higher values as a doublet at 520 and 688 nm with lowering of intensity as expected. The changes of thermodynamical parameters during adsorption are all are negative suggesting the adsorption process is spontaneous and exothermic.

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

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

373

Číslo periodika v rámci svazku

March

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

121243

Kód UT WoS článku

000926943400001

EID výsledku v databázi Scopus

2-s2.0-85146145337