DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal clusters of Ag/Au/Cu

Al‐Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Acharjee, Nivedita; Ullah, Zakir

doi:10.1016/j.jics.2022.100753

Cited by 13 publications

(2 citation statements)

References 78 publications

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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

Preprint

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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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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

Preprint

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“…40 Typically, a larger positive region within the MEP corresponds to a greater attraction, 41 thereby concluding that the greater the charge transfer that occurs after the coordination reaction between the metal ion and the NNPA, the stronger the interaction between the NNPA and the metal ion. 42,43 According to the MEP analysis, NNPA strongly binds to metal ions in the following order: Cu > Ni > Co > Mn, whereas it may not coordinate with Al, Ca, Mg, and Li.…”

Section: Resultsmentioning

confidence: 99%

A green and efficient process for the stepwise extraction of Cu, Ni, Co, Mn, and Li from hazardous waste with a novel solvent extraction system of D2EHPA-NNPA

Zheng,

Zeng,

Cao

et al. 2023

Green Chem.

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Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach

Priya,

Venkatraman,

Elangovan

et al. 2023

Chemical Physics Impact

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DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal clusters of Ag/Au/Cu

Cited by 13 publications

References 78 publications

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

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

A green and efficient process for the stepwise extraction of Cu, Ni, Co, Mn, and Li from hazardous waste with a novel solvent extraction system of D2EHPA-NNPA

Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach

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