Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles [electronic resource].
- Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2017. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- pages 2,259-2,264 : digital, PDF file
- Additional Creators:
- Ames Laboratory, United States. Department of Energy. Office of Basic Energy Sciences, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- 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<sup>–1</sup> range, and previously unidentified experimental IR peaks in the 1690–1710 cm<sup>–1</sup> 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.
- Published through SciTech Connect., 03/09/2017., "is-j--9216", Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory 121 11 ISSN 1089-5639 AM, and Dick-Pérez, Marilú; Windus, Theresa L.
- Funding Information:
View MARC record | catkey: 24044617