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

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. Furthermore, a comparison of calculated spectra of pure hydrated enol or keto isomers confirm recent experimental evidence, of a shift in the keto–enol tautomer equilibrium when MA exists as concentrated particles.

Authors:
;
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1347405
Report Number(s):
IS-J-9216
Journal ID: ISSN 1089-5639
Grant/Contract Number:
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 121; Journal Issue: 11; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Dick-Pérez, Marilú, and Windus, Theresa L. Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles. United States: N. p., 2017. Web. doi:10.1021/acs.jpca.6b11716.
Dick-Pérez, Marilú, & Windus, Theresa L. Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles. United States. doi:10.1021/acs.jpca.6b11716.
Dick-Pérez, Marilú, and Windus, Theresa L. Thu . "Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles". United States. doi:10.1021/acs.jpca.6b11716. https://www.osti.gov/servlets/purl/1347405.
@article{osti_1347405,
title = {Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles},
author = {Dick-Pérez, Marilú and Windus, Theresa L.},
abstractNote = {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. Furthermore, a comparison of calculated spectra of pure hydrated enol or keto isomers confirm recent experimental evidence, of a shift in the keto–enol tautomer equilibrium when MA exists as concentrated particles.},
doi = {10.1021/acs.jpca.6b11716},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 11,
volume = 121,
place = {United States},
year = {Thu Mar 09 00:00:00 EST 2017},
month = {Thu Mar 09 00:00:00 EST 2017}
}

Journal Article:
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