TD-DFT, DFT and concentration dependent SERS investigations of a bioactive trifluoromethyl derivative in silver colloids

Author:

Al-Otaibi Jamelah S.1,Mary Y.Sheena2,Mary Y.Shyma2,Krátký Martin3,Vinsova Jarmila3,Gamberini Maria Cristina4

Affiliation:

1. Princess Nourah Bint Abdulrahman University

2. Thushara

3. Charles University

4. University of Modena and Reggio Emilia

Abstract

Abstract Various quantities of (E)-4-methoxy-N'-(2-(trifluoromethyl)benzylidene) benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS and results were compared to the normal Raman spectrum. DFT calculations were used to validate experimental findings. Theoretically, the structures of the EMT and EMT-Ag6 systems were optimized. The UV-Vis spectral analysis’s red shift and lower intensity behaviour shows that EMT has chemisorbed on to Ag nanoparticles. Charge transfer (CT) from Ag to EMT is highlighted by FMO analysis. The CT interaction in EMT and EMT-Ag6 was further verified by MEP and Mulliken charge analyses. The EMT was adsorbed on Ag nanoparticles with tilted orientation and orientation changes with colloidal concentration, according to SERS spectrum analysis.

Publisher

Research Square Platform LLC

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