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An Experimental Validated Computational Method for pKa Determination of Substituted 1,2-Dihydroxybenzenes

Overview of attention for article published in Frontiers in Chemistry, July 2018
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Title
An Experimental Validated Computational Method for pKa Determination of Substituted 1,2-Dihydroxybenzenes
Published in
Frontiers in Chemistry, July 2018
DOI 10.3389/fchem.2018.00208
Pubmed ID
Authors

Romina Romero, Pablo R. Salgado, César Soto, David Contreras, Victoria Melin

Abstract

1,2-dihydroxybenzenes (DHBs) are organic compounds which are widely studied as they are applied to advanced oxidation processes (AOPs). These compounds are also related to the development of oxidative stress, wood biodegradation, and neuronal disease in humans. DHBs are metal ligands with pro-oxidant and antioxidant properties. These activities are related to their chelation properties and a consequence of the deprotonation of their hydroxyl groups. In literature, there are several pKa values for the hydroxyl groups of DHBs. These values vary depending on the experimental conditions or the algorithm used for calculation. In this work, an experimentally validated computational method was implemented in aqueous solution for pKa determination of 24 DHBs. The deprotonation order of the hydroxyl groups in DHB was determined observing a selective deprotonation, which depended on the ability of the substituent to donate or withdraw electron density over the ring.

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Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 58 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 58 100%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 11 19%
Researcher 10 17%
Student > Doctoral Student 8 14%
Student > Bachelor 4 7%
Student > Master 4 7%
Other 7 12%
Unknown 14 24%
Readers by discipline Count As %
Chemistry 19 33%
Materials Science 4 7%
Pharmacology, Toxicology and Pharmaceutical Science 4 7%
Agricultural and Biological Sciences 2 3%
Biochemistry, Genetics and Molecular Biology 2 3%
Other 7 12%
Unknown 20 34%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 13 July 2018.
All research outputs
#18,643,992
of 23,096,849 outputs
Outputs from Frontiers in Chemistry
#2,238
of 6,038 outputs
Outputs of similar age
#252,403
of 327,048 outputs
Outputs of similar age from Frontiers in Chemistry
#75
of 177 outputs
Altmetric has tracked 23,096,849 research outputs across all sources so far. This one is in the 11th percentile – i.e., 11% of other outputs scored the same or lower than it.
So far Altmetric has tracked 6,038 research outputs from this source. They receive a mean Attention Score of 2.0. This one has gotten more attention than average, scoring higher than 51% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 327,048 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 12th percentile – i.e., 12% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 177 others from the same source and published within six weeks on either side of this one. This one is in the 37th percentile – i.e., 37% of its contemporaries scored the same or lower than it.