Computational study of SERS effects in some aliphatic and cyclic carboxylic acids with silver nanomaterials

Abdulaziz A. Al-Saadi*

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

5 Scopus citations

Abstract

Quantum chemical calculations have been shown to provide convenient means in estimating surface-enhanced Raman scattering (SERS) spectral shifts and the adsorption possibilities associated with such shifts. In a recent work, the computed Raman spectra provided very good agreement with the experimental results for valeric acid. To attain a conclusive picture of the Raman shifts in related molecules, namely, butyric acid, caproic acid, γ-butyrolactone, γ-valerolactone and γ-caprolactone, full optimizations and frequency calculations have been carried out. The vibrational frequency shifts caused by the interaction of these molecules with the Ag4 cluster simulate the experimental shifts with silver nanoparticles (AgNPs). The most prominent shift noticed is in the case of γ-caprolactone through its ether C-O-C group interacting with the silver cluster. Such a shift may be due to the +I effect of the alkyl side chains and corresponds to a theoretical interaction energy and distance of -12.92 kcal/mol and 2.45Å, respectively.

Original languageEnglish
Article number012008
JournalJournal of Physics: Conference Series
Volume1564
Issue number1
DOIs
StatePublished - 29 Jun 2020

Bibliographical note

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ASJC Scopus subject areas

  • General Physics and Astronomy

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