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Rodriguez-Gonzalez, SAuthorLeary, EAuthorDiaz, CAuthorMartin, FAuthor

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August 15, 2022
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Engineering the HOMO-LUMO gap of indeno[1,2-b]fluorene

Publicated to: Journal of Materials Chemistry C. 10 (32): 11775-11782 - 2022-08-18 10(32), DOI: 10.1039/d2tc02475f

Authors:

Casares, Raquel; Martinez-Pinel, Alvaro; Rodriguez-Gonzalez, Sandra; Marquez, Irene R; Marquez, Irene R; Lezama, Luis; Gonzalez, M Teresa; Gonzalez, M Teresa; Leary, Edmund; Blanco, Victor; Fallaque, Joel G; Fallaque, Joel G; Diaz, Cristina; Martin, Fernando; Cuerva, Juan M; Cuerva, Juan M; Millan, Alba
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Affiliations

Condensed Matter Phys Ctr IFIMAC, Madrid 28049, Spain - Author
Fdn IMDEA Nanociencia, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Dept Quim Fis Aplicada, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Dept Quim, Modulo 13, Madrid 28049, Spain - Author
Univ Basque Country, Fac Ciencia & Tecnol, Dept Quim Organ & Inorgan, Leioa 48940, Spain - Author
Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis, Madrid 28040, Spain - Author
Univ Granada, Ctr Instrumentac Cient, Granada 18071, Spain - Author
Univ Granada, Fac Ciencias, Dept Quim Organ, Unidad Excelencia Quim Aplicada Biomed & Medioamb, Granada 18071, Spain - Author
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Abstract

A direct, efficient and versatile strategy for the modulation of optoelectronic and magnetic properties of indeno[1,2-b]fluorene has been developed. 4-Substituted-2,6-dimethylphenyl acetylene groups placed in the apical carbon of the five-membered rings lead to redshifted absorption maxima (lambda(max) ranging from 600-700 nm) and considerable narrowing of the HOMO-LUMO energy gap (down to 1.5 eV). Experimental and theoretical data show an increase in the diradical character (y) and a decrease of the singlet-triplet energy gap. Moreover, we have investigated the single-molecule conductance of the antiaromatic indeno[1,2-b]fluorene for the first time by including thiomethyl (-SMe) anchor groups on the phenylacetylene moiety. Conductance values one order of magnitude higher than those of a reference linear 3-ring para-phenylene ethylene have been found, despite the longer length of the S-to-S molecular junction. First principles transport calculations support this high conductance value.
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Keywords

Crystal-structuresSingle-molecule conductance

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Journal of Materials Chemistry C 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, 2022, it was in position 32/160, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Applied.

From a relative perspective, and based on the normalized impact indicator calculated from World Citations provided by WoS (ESI, Clarivate), it yields a value for the citation normalization relative to the expected citation rate of: 4.96. This 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: ESI Nov 13, 2025)

This information is reinforced by other indicators of the same type, which, although dynamic over time and dependent on the set of average global citations at the time of their calculation, consistently position the work at some point among the top 50% most cited in its field:

  • Weighted Average of Normalized Impact by the Scopus agency: 4.91 (source consulted: FECYT Mar 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2026-02-15, the following number of citations:

  • WoS: 28
  • Scopus: 28
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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 2026-02-15:

  • 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: 21 (PlumX).

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:

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Awards linked to the item

We acknowledge funding from MCIN/AEI/10.13039/501100011033 and "ERDF A way of making Europe" (PGC2018-101873-A-I00), FEDER/Junta de Andalucia-Consejeria de Economia y Conocimiento (A-FQM-221-UGR18), and the Ministerio de Ciencia e Innovacion (PID2019-106732GB-I00, PID2019-105458RB-I00), 'Severo Ochoa' Programme for Centers of Excellence in R&D SEV-2016-0686, and 'Maria de Maeztu' Programme for Units of Excellence in R&D CEX2018- 000805-M). R. C. thanks the Ministerio de Ciencia e Innovacion for a FPI contract (PRE2018-083406). A. M.-P. thanks the Ministerio de Universidades for a FPU contract (FPU19/03751). I. R. M. thanks MCIN/AEI/10.13039/501100011033 for a Personal Tecnico de Apoyo contract (PTA2017-13681-I). E. L. thanks the Comunidad de Madrid Atraccion de Talento grant 2019-T1/IND-16384. J. G. F. thanks the FPI program of the MCIN co-financed by the European Social Found. We acknowledge the allocation of computer time by the Red Espanola de Supercomputacion and the Centro de Computacion Cientifica at Universidad Autonoma de Madrid (CCC-UAM).
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