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Analysis of institutional authors

García-Padilla, EAuthorEchavarren, AmCorresponding Author

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May 13, 2024
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Puzzling Structure of the Key Intermediates in Gold(I)-catalyzed Cyclization Reactions of Enynes and Allenenes

Publicated to: Chempluschem. 89 (4): e202300502- - 2024-04-01 89(4), DOI: 10.1002/cplu.202300502

Authors: Garcia-Padilla, Eduardo; Escofet, Imma; Maseras, Feliu; Echavarren, Antonio M

Affiliations

Univ Rovira i Virgili URV, Dept Quim Analit & Quim Organ, C Marcel li Domingo S-N - Author

Abstract

We identify the dominant structures of the intermediates of gold(I)-catalyzed cyclizations of 1,5-enynes and 1,5-allenenes through computational analysis as gold(I) cyclopropylcarbenes, endocyclic vinylgold complexes and previously unreported non-classical carbocationic minima. In contrast to 1,6-enynes, the exocyclic carbocations are found to be less stable. Cyclopropylcarbene structures are consistently favoured as the most stable intermediates for all studied substitution patterns. We validate the computational methods used by using DLPNO-CCSD(T) energies as a benchmark, indicating that the B3LYP-D3 and M06-D3 functionals are most accurate for energy determination, while NPA charges are mostly insensitive to functional. The evolution of a 1,6-enyne in a single-cleavage or double-cleavage rearrangement is attributed to the barrierless evolution of a common cyclopropyl-gold(I) carbocation non-stationary geometry. Our findings provide insights into reaction pathways and substrate dependence of the cycloisomerization processes. The mechanism of the gold(I)-catalyzed cyclization of enynes and allenenes was clarified through a combination of calculations using B3LYP-D3, M06-D3 and DLPNO-CCSD(T) computational methods.image

Keywords

1,6-enynesAllenenesApproximationCarbocationsCatalyzed cycloisomerizationCorrelation-energyCycloisomerizationDensity-functional methodsDft calculationsEnynesExplorationGold(i) catalysisGold-carbenePlatinumSkeletal rearrangement

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Chempluschem due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position 114/239, thus managing to position itself as a Q2 (Segundo Cuartil), in the category Chemistry, Multidisciplinary. Notably, the journal is positioned en el Cuartil Q2 para la agencia Scopus (SJR) en la categoría Chemistry (Miscellaneous).

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 2025-12-05:

  • WoS: 2
  • Scopus: 3
  • Europe PMC: 1

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 2025-12-05:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 2.
  • 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: 2 (PlumX).

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

  • The Total Score from Altmetric: 4.
  • The number of mentions on the social network X (formerly Twitter): 6 (Altmetric).

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:

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (García Padilla, Eduardo) and Last Author (ECHAVARREN PABLOS, ANTONIO).

the author responsible for correspondence tasks has been ECHAVARREN PABLOS, ANTONIO.