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Yanez, MAuthorMo, OAuthor

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November 29, 2021
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Enthalpies of Adduct Formation between Boron Trifluoride and Selected Organic Bases in Solution: Toward an Accurate Theoretical Entry to Lewis Basicity

Publicated to: MOLECULES. 26 (21): 6659- - 2021-11-01 26(21), DOI: 10.3390/molecules26216659

Authors:

Gal, Jean-Francois; Maria, Pierre-Charles; Yanez, Manuel; Mo, Otilia
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Affiliations

Univ Autonoma Madrid, Dept Quim, Fac Ciencias, Modulo 13, Campus Excelencia UAM CSIC, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Inst Adv Chem Sci IadChem, Campus Excelencia UAM CSIC, Madrid 28049, Spain - Author
Univ Cote dAzur, UMR 7272, Inst Chim Nice, Parc Valrose, F-06108 Nice, France - Author
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Abstract

The Lewis basicity of selected organic bases, modeled by the enthalpies of adduct formation between gaseous BF3 and bases in dichloromethane (DCM) solution, is critically examined. Although experimental enthalpies for a large number of molecules have been reported in the literature, it may be desirable to estimate missing or uncertain data for important Lewis bases. We decided to use high-level ab initio procedures, combined with a polarized continuum solvation model, in which the solvated species were the clusters formed by specific hydrogen bonding of DCM with the Lewis base and the Lewis base/BF3 adduct. This mode of interaction with DCM corresponds to a specific solvation model (SSM). The results essentially showed that the enthalpy of BF3 adduct formation in DCM solution was clearly influenced by specific interactions, with DCM acting as hydrogen-bonding donor (HBD) molecule in two ways: base/DCM and adduct/DCM, confirming that specific solvation is an important contribution to experimentally determined Lewis basicity scales. This analysis allowed us to conclude that there are reasons to suspect some gas-phase values to be in error by more than the stated experimental uncertainty. Some experimental values in DCM solution that were uncertain for identified reasons could be complemented by the computed values.
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Keywords

bf3 enthalpiesboron trifluoridedichloromethanehigh-level ab initio calculationslewis basicityAcceptorAcidityAddition-compoundsBf enthalpies 3Bf3 enthalpiesBoranesBoron trifluorideDichloromethaneEnergeticsHigh-level ab initio calculationsLewis basicityProtonScaleSolvationSolventsSpecific solvationTrimethylamine

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal MOLECULES due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2021, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Pharmaceutical Science.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-12-30:

  • WoS: 7
  • Scopus: 7
  • Europe PMC: 3
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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-12-30:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 10 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

    It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

    • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
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    Leadership analysis of institutional authors

    This work has been carried out with international collaboration, specifically with researchers from: France.

    There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: Last Author (MO ROMERO, OTILIA).

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    Awards linked to the item

    This work was carried out with financial support from the projects PGC2018-094644-B-C21 and PID2019-110091GB-I00 (MICINN) of the Ministerio de Ciencia, Innovacion y Universidades of Spain.
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