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Noncovalent complexes between dimethyl ether and formic acid--an ab initio and matrix isolation study.

Elsa Sánchez-García·Marc Studentkowski·Luis A Montero·Wolfram Sander
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Abstract

The complexes formed by noncovalent interactions between formic acid and dimethyl ether are investigated by ab initio methods and characterized by matrix isolation spectroscopy. Six complexes with binding energies between -2.26 and -7.97 kcal mol(-1) (MP2/cc-pVTZ+zero point vibrational energy+basis set superposition erros) are identified. The two strongest bound complexes are, within a range of 0.3 kcal mol(-1), isoenergetic. The binding in these six dimers can be described in terms of OH...O, C=O...H, C-O...H and CH...O interactions. Matrix isolation spectroscopy allowed to characterize the two strongest bound complexes by their infrared spectra.

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CarbonChemistry, PhysicalDimerizationFormatesHydrogenHydrogen BondingMethyl EthersModels, ChemicalModels, MolecularModels, TheoreticalNormal DistributionOxygenProtein BindingSoftwareSpectrophotometrySpectrophotometry, InfraredThermodynamicsJournal ArticleResearch Support, Non-U.S. Gov't

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Elsa Sánchez-García, Marc Studentkowski, Luis A Montero, Wolfram Sander. 2005. Noncovalent complexes between dimethyl ether and formic acid--an ab initio and matrix isolation study.. https://doi.org/10.1002/cphc.200400430

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