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

Abstract

Density functional theory was used in the present study to report and validate the 4-chloro-2-[(3,5-dichlorophenyl)carbamoyl]phenylbenzenesulfonate’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.

Keywords:

• DFT
• SERS
• benzenesulfonate
• silver cluster

Acknowledgments

Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

Author contributions

Conceptualization, methodology, writing original draft, writing-review and editing: Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Martin Krátký, Jarmila Vinsova, Maria Cristina Gamberini

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. This work was supported by Deputyship for Research & Innovation, Ministry of Education in Saudi Arabia.