SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F23%3A10472126" target="_blank" >RIV/00216208:11160/23:10472126 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=dOxrn6P-JH" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=dOxrn6P-JH</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2022.134754" target="_blank" >10.1016/j.molstruc.2022.134754</a>

Jazyk výsledku

angličtina

Název v původním jazyce

SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations

Popis výsledku v původním jazyce

In the current study (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carboximidamide hydrochloride&apos;s (OHC) Infrared (IR), Raman and surface-enhanced Raman scattering (SERS) spectra at various concentrations were presented experimentally and using density functional theory (DFT) simulations. Ag6, OHC and OHC-Ag6 systems&apos; structures were initially optimized. The OHC-Ag6 complex exhibits charge transfer interaction (CTI) between Ag and the OHC, according to frontier orbital molecular (FMO) analysis. The CTI under investigation was confirmed by molecular electrostatic potential (MEP) analysis. The molecule is chemisorbed on Ag6 in a tilted manner through the lone pair of atoms, according to SERS investigation. With changes in concentration, the interaction of OHC with metal also changes, resulting in orientation changes. Additionally, there was a strong correlation between theoretical findings and experimental values. Therefore, the current discovery opens the door for engineering robust SERS active substrates useful for creating OHC-related biosensors.

Název v anglickém jazyce

SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations

Popis výsledku anglicky

In the current study (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carboximidamide hydrochloride&apos;s (OHC) Infrared (IR), Raman and surface-enhanced Raman scattering (SERS) spectra at various concentrations were presented experimentally and using density functional theory (DFT) simulations. Ag6, OHC and OHC-Ag6 systems&apos; structures were initially optimized. The OHC-Ag6 complex exhibits charge transfer interaction (CTI) between Ag and the OHC, according to frontier orbital molecular (FMO) analysis. The CTI under investigation was confirmed by molecular electrostatic potential (MEP) analysis. The molecule is chemisorbed on Ag6 in a tilted manner through the lone pair of atoms, according to SERS investigation. With changes in concentration, the interaction of OHC with metal also changes, resulting in orientation changes. Additionally, there was a strong correlation between theoretical findings and experimental values. Therefore, the current discovery opens the door for engineering robust SERS active substrates useful for creating OHC-related biosensors.

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 Structure

ISSN

0022-2860

e-ISSN

1872-8014

Svazek periodika

1276

Číslo periodika v rámci svazku

March

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

134754

Kód UT WoS článku

000904722300009

EID výsledku v databázi Scopus

2-s2.0-85143734520