| Energetics and structural properties, in the gas phase, of trans-hydroxycinnamic acids. | |
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MedLine Citation:
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PMID: 22316076 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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We have studied the energetics and structural properties of trans-cinnamic (CA), o-, m-, p-coumaric (2-, 3-, 4-hydroxycinnamic), caffeic (3,4-dihydroxycinnamic), ferulic (4-hydroxy-3-methoxycinnamic), iso-ferulic (3-hydroxy-4-methoxycinnamic) and sinapic (3,5-dimethoxy-4-hydroxycinnamic) acids. The experimental values of (g), determined (in kJ•mol-1) for CA (-229.8 ± 1.9), p-coumaric (-408.0 ± 4.4), caffeic (-580.0 ± 5.9) and ferulic (-566.4 ± 5.7) acids, allowed us to derive (g) of o-coumaric (-405.6 ± 4.4), m-coumaric (-406.4 ± 4.4), iso-ferulic (-565.2 ± 5.7) and sinapic (-698.8 ± 4.1) acids. From these values, and using isodesmic/homodesmotic reactions, we studied the energetic effects of Π-donor substituents (-OH and -OCH3) in cinnamic acid derivatives and in the respective benzene analogues. Our results indicate that the interaction between -OCH3 and/or -OH groups in hydroxycinnamic acids takes place without significant influence of the propenoic fragment. |
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Authors:
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Juan Zenon Davalos; Antonio Chana; Andrés Guerrero; Rebeca Herrero |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-2-8 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: - ISSN: 1520-5215 ISO Abbreviation: - Publication Date: 2012 Feb |
Date Detail:
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Created Date: 2012-2-9 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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