Theoretical SERS study of the strength and suitability of Cu12 nanostar for SERS: Complete theoretical studies, coinage metal SM12 comparisons, benzothiazole (BTH) adsorbent

Al‐Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Trivedi, Ravi; Chakraborty, Brahmananda; Churchill, David G.

doi:10.1016/j.comptc.2022.113889

Cited by 10 publications

(1 citation statement)

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“…Similar to this, isoniazid isoesters produced from 4-(tri uoromethyl)benzohydrazide maintained their anti-mycobacterial activities [19]. In the present work, we are presenting the SERS and DFT studies EMT on Ag nanoparticles with theoretical modeling of SERS [20][21][22][23].…”

Section: Introductionsupporting

confidence: 55%

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

Al‐Otaibi

Mary²,

Mary³

et al. 2023

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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.

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