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Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles

TitleComputational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles
Publication TypeJournal Article
Year of Publication2017
AuthorsDick-Perez, M, Windus, TL
JournalJournal of Physical Chemistry A
Volume121
Pagination2259-2264
Date Published03
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000397546100006
Keywordsab-initio, aerosol-particles, basis-sets, chemistry, conformational-analysis, dicarboxylic-acids, enol, gaussian-type basis, molecular-orbital methods, organic-molecules, physics, water
Abstract

Knowing the tautomeric form of malonic acid (MA) in concentrated particles is critical to understanding its effect on the atmosphere. Energies and vibrational modes of hydrated MA particles were calculated using density functional theory (DFT) at the B3LYP/6-31G(d,p) level and the effective fragment potential (EFP) method. Visualization of the keto and enol isomer vibrational modes enabled the assignment of keto isomer peaks in. the 1710-1750 cm(-1) range, and previously unidentified experimental IR peaks in the 1690-1710 cm(-1) can now be attributed to the enol isomer. Comparison of calculated spectra of pure hydrated enol or keto isomers:confirm recent experimental evidence; presented by Ghorai et al. (I. Phys. Chem. A 2011, 115, 4373-4380) of a shift in the keto-enol tautomer equilibrium when MA exists as concentrated particles.

DOI10.1021/acs.jpca.6b11716
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Chemical Physics

Alternate JournalJ. Phys. Chem. A