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Grant support

This work was supported by the Spanish MINECO projects FIS2016-77889-R, CTQ2013-43698-P, and CTQ2016-76061-P, the CAM project NANOFRONTMAG-CM (S2013/MIT-2850) and the European COST Action CM1204 XLIC. Calculations were performed at the Centro de Computacion Cientifica (CCC) of UAM. P. P. acknowledges the Spanish MECD for a FPU contract. Y. W. gratefully acknowledges the Thousand Talents Plan for Young Professionals of China.

Analysis of institutional authors

Pla, PaulaAuthorAlcami, ManuelCorresponding Author

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Article

When is the Bell-Evans-Polanyi principle fulfilled in Diels-Alder reactions of fullerenes?

Publicated to:PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 22 (16): 8846-8852 - 2020-04-28 22(16), DOI: 10.1039/c9cp06977a

Authors: Pla, Paula; Wang, Yang; Alcami, Manuel;

Affiliations

2 ;‎ Yangzhou Univ, Sch Chem & Chem Engn, Yangzhou 225002, Jiangsu, Peoples R China - Author
3 ;‎ Univ Autonoma Madrid, Inst Adv Res Chem Sci IAdChem, Madrid 28049, Spain - Author
4 ;‎ Inst Madrileno Estudios Avanzados Nanociencia IMD, Madrid 28049, Spain - Author
1 ;‎ Univ Autonoma Madrid, Dept Quim, Modulo 13, Madrid 28049, Spain - Author

Abstract

We present a theoretical study on the thermodynamic and kinetic reactivity of Diels-Alder cycloadditions to several empty fullerenes in order to investigate the relationship between reaction energies and energy barriers. The results show that fullerenes with large HOMO-LUMO gaps present good correlation coefficients. In all other cases, two factors are responsible for the lack of correlation. First, the formation of unexpected adducts which are not the ones resulting from a [4+2] addition and second the change in the electronic structure of some adducts due to the mixing of the ground state with excited states close in energy.

Keywords

ButadieneChemical-reactivityCycloadditionsEmptyEnergiesM=scOrbitalsRegioselectivityRelative stabilityStrain

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal PHYSICAL CHEMISTRY CHEMICAL PHYSICS 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, 2020, it was in position 8/37, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Atomic, Molecular & Chemical.

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 1.89, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions Jun 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-06-16, the following number of citations:

  • WoS: 4
  • Scopus: 8
  • OpenCitations: 5

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 2025-06-16:

  • 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: 0.5.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

Leadership analysis of institutional authors

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

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 (PLA TERRADA, PAULA) and Last Author (ALCAMI PERTEJO, MANUEL).

the author responsible for correspondence tasks has been ALCAMI PERTEJO, MANUEL.