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4 results on '"Alemany, Pere [0000-0002-3139-6189]"'

1. Mixed-Valence Conductors from Ni Bis(diselenolene) Complexes with a Thiazoline Backbone

Author

Université de Rennes 1, Japan Society for the Promotion of Science, Ministerio de Ciencia, Innovación y Universidades (España), Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Kato, Reizo [0000-0002-2606-4657], Alemany, Pere [0000-0002-3139-6189], Canadell, Enric [0000-0002-4663-5226], Jeannin, Olivier [0000-0002-1411-5656], Fourmigué, Marc [0000-0002-3796-4802], Lorcy, Dominique [0000-0002-7698-845], Hachem, Hadi, Cui, HengBo, Kato, Reizo, Alemany, Pere, Canadell, Enric, Jeannin, Olivier, Fourmigué, Marc, Lorcy, Dominique, Université de Rennes 1, Japan Society for the Promotion of Science, Ministerio de Ciencia, Innovación y Universidades (España), Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Kato, Reizo [0000-0002-2606-4657], Alemany, Pere [0000-0002-3139-6189], Canadell, Enric [0000-0002-4663-5226], Jeannin, Olivier [0000-0002-1411-5656], Fourmigué, Marc [0000-0002-3796-4802], Lorcy, Dominique [0000-0002-7698-845], Hachem, Hadi, Cui, HengBo, Kato, Reizo, Alemany, Pere, Canadell, Enric, Jeannin, Olivier, Fourmigué, Marc, and Lorcy, Dominique

Abstract

Highly conducting, mixed-valence, multi-component nickel bis(diselenolene) salts were obtained by electrocrystallization of the monoanionic species [Ni(Me-thiazds)2]-1 (Me-thiazds: N-methyl-1,3-thiazoline-2-thione-4,5-diselenolate), with 1:2 and 1:3 stoichiometries depending of the counter ion used (Et4N+ and nBu4N+ vs Ph4P+, respectively). This behavior strongly differs from that of the corresponding monoanionic dithiolene complexes whose oxidation afforded the single component neutral species. This provides additional rare examples of mixed-valence conducting salts of nickel diselenolene complexes, only known in two examples with the dsit (1,3-dithiole-2-thione-4,5-diselenolate) and dsise (1,3-dithiole-2-selone-4,5-diselenolate) ligands. The mixed-valence salts form highly dimerized or trimerized bi- and trimetallic units, rarely seen with such nickel complexes. Transport measurements under a high pressure (up to 10 GPa) and band structure calculations confirm the semiconducting character of [Ph4P][Ni(Me-thiazds)2]3 and the quasi metallic character of [Et4N][Ni(Me-thiazds)2]2 and [NBu4]x[Ni(Me-thiazds)2]2 salts (0 < x < 1).

Published
2023

2. Insulator-to-metal transition in low-dimensional NbS3 under pressure

Author

Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Agencia Estatal de Investigación (España), Fondo Nacional de Desarrollo Científico y Tecnológico (Chile), Universidad Católica del Norte (Chile), Conejeros, Sergio [0000-0002-2490-1677], Alemany, Pere [0000-0002-3139-6189], Canadell, Enric [0000-0002-4663-5226], Conejeros, Sergio, Alemany, Pere, Canadell, Enric, Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Agencia Estatal de Investigación (España), Fondo Nacional de Desarrollo Científico y Tecnológico (Chile), Universidad Católica del Norte (Chile), Conejeros, Sergio [0000-0002-2490-1677], Alemany, Pere [0000-0002-3139-6189], Canadell, Enric [0000-0002-4663-5226], Conejeros, Sergio, Alemany, Pere, and Canadell, Enric

Abstract

A first-principles study of the insulator-to-metal transition under pressure in NbS3 is reported. In contrast with previous proposals, it is found that the transition is not due to a progressive closing of the initial band gap but to the inversion of the relative stability of two different polymorphs under pressure. The Fermi surface of the new metallic state under low pressure (polymorph V′) is discussed, and the possible occurrence of as yet unknown incommensurate phases is suggested. The reason for the inversion of stability of the two polymorphs is discussed.

Published
2023

3. Bis(Vinylenedithio)-Tetrathiafulvalene-Based Coordination Networks

Author

Centre National de la Recherche Scientifique (France), Université d’Angers, Polish National Agency for Academic Exchange, Ministère des Affaires étrangères (France), Ministére de l'Education Nationale de la Recherche et de la Technologie (France), Polish Academy of Sciences, Ministry of Science and Higher Education (Poland), Ministerio de Ciencia, Innovación y Universidades (España), Generalitat de Catalunya, Auban-Senzier, Pascale [0000-0001-7672-4759], Olejniczak, Iwona [0000-0002-7651-7204], Barszcz, Bolesław [0000-0002-3858-1301], Runka, Tomasz [0000-0002-0965-2676], Alemany, Pere [0000-0002-3139-6189], Canadell, Enric [0000-0002-4663-5226], Avarvari, Narcís [0000-0001-9970-4494], Zigon, Nicolas [0000-0002-7539-2921], Solano, Federica, Auban-Senzier, Pascale, Olejniczak, Iwona, Barszcz, Bolesław, Runka, Tomasz, Alemany, Pere, Canadell, Enric, Avarvari, Narcís, Zigon, Nicolas, Centre National de la Recherche Scientifique (France), Université d’Angers, Polish National Agency for Academic Exchange, Ministère des Affaires étrangères (France), Ministére de l'Education Nationale de la Recherche et de la Technologie (France), Polish Academy of Sciences, Ministry of Science and Higher Education (Poland), Ministerio de Ciencia, Innovación y Universidades (España), Generalitat de Catalunya, Auban-Senzier, Pascale [0000-0001-7672-4759], Olejniczak, Iwona [0000-0002-7651-7204], Barszcz, Bolesław [0000-0002-3858-1301], Runka, Tomasz [0000-0002-0965-2676], Alemany, Pere [0000-0002-3139-6189], Canadell, Enric [0000-0002-4663-5226], Avarvari, Narcís [0000-0001-9970-4494], Zigon, Nicolas [0000-0002-7539-2921], Solano, Federica, Auban-Senzier, Pascale, Olejniczak, Iwona, Barszcz, Bolesław, Runka, Tomasz, Alemany, Pere, Canadell, Enric, Avarvari, Narcís, and Zigon, Nicolas

Abstract

Novel coordination polymers embedding electroactive moieties present a high interest in the development of porous conducting materials. While tetrathiafulvalene (TTF) based metal-organic frameworks were reported to yield through-space conducting frameworks, the use of S-enriched scaffolds remains elusive in this field. Herein is reported the employment of bis(vinylenedithio)-tetrathiafulvalene (BVDT-TTF) functionalized with pyridine coordinating moieties in coordination polymers. Its combination with various transition metals yielded four isostructural networks, whose conductivity increased upon chemical oxidation with iodine. The oxidation was confirmed in a single-crystal to single-crystal X-ray diffraction experiment for the Cd(II) coordination polymer. Raman spectroscopy measurements and DFT calculations confirmed the oxidation state of the bulk materials, and band structure calculations assessed the ground state as an electronically localized antiferromagnetic state, while the conduction occurs in a 2D manner. These results are shedding light to comprehend how to improve through-space conductivity thanks to sulfur enriched ligands.

Published
2022

4. Chalcogen bonding and variable charge transfer degree in two polymorphs of 1 : 1 conducting salts with segregated stacks

Author

Maxime Beau, Olivier Jeannin, Marc Fourmigué, Pascale Auban-Senzier, Claude Pasquier, Pere Alemany, Enric Canadell, Ie-Rang Jeon, Agence Nationale de la Recherche (France), Ministerio de Ciencia, Innovación y Universidades (España), Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, Agencia Estatal de Investigación (España), Fourmigué, Marc, Alemany, Pere 0000-0002-3139-6189], Canadell, Enric, Jeon, Ie Rang, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique des Solides (LPS), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), University of Barcelona, Institut de Ciència de Materials de Barcelona (ICMAB), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), French National Research Agency Grant ANR [17-ERC3-0003], Generalitat de Catalunya [CEX2019-000917-S, CEX2021-001202-M], Spanish MICIU through the Severo Ochoa FUNFUTURE Excellence Centre distinction [PGC2018-096955-B-C44], Maria de Maeztu Units of Excellence Program [PID2021-128217NB-I00], MICIU, 2021SGR01519, 2021SGR00286, and ANR-17-ERC3-0003,MolFerro,Approches moléculaires vers les matériaux ferroélectriques multifonctionnels(2017)

Subjects
[CHIM.ORGA]Chemical Sciences/Organic chemistry, General Materials Science, General Chemistry, Condensed Matter Physics
Abstract

Harnessing a bis(selenomethyl)tetrathiafulvalene (TTF) derivative as a donor, conducting charge transfer (CT) salts are realized thanks to original packing structures supported by chalcogen bonding (ChB) interactions. Specifically, reaction of EDT-TTF(SeMe)2 (EDT = ethylenedithio) with an acceptor, 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane (F2TCNQ), afforded two polymorphs of 1 : 1 CT salts, α- and β-[EDT-TTF(SeMe)2](F2TCNQ). The donor and the acceptor molecules in both polymorphs organize into segregated and uniform stacks. Based on the structure, the α-salt shows a quasi-complete CT while the β-salt shows a partial CT with ρ ∼±0.8. The oxidation of TTF activates the σ-hole on Se atoms to be engaged in highly linear ChB interactions with the N atoms on F2TCNQ. The formation of directional ChB interactions resulted in original packing structures of the donor and the acceptor stacks that are distinct between α- and β-salts. In particular, the ChB motif observed in the β-salt allows F2TCNQ molecules within the stack to be closer than those in the α-salt. Consequently, the α-salt is a semi-conductor, while the β-salt shows metallic behaviour with a two-step metal-to-insulator (MI) transition. Moreover, the observed MI transition temperature in the β-salt (180 K) is substantially higher than that in other known CT salts, likely owing to the 3D coupling of the modulation in different chains brought about by the -SeMe substituents., Work in France was supported by the French National Research Agency Grant ANR 17-ERC3-0003 and a PhD grant (to M. Beau) from Région Bretagne. We thank the CDIFX in Rennes for the use of the X-ray diffractometer. Work in Spain was supported by MICIU through Grants PGC2018-096955-B-C44 and PID2021-128217NB-I00, Generalitat de Catalunya (2021SGR01519 and 2021SGR00286). E. C. acknowledges the support of the Spanish MICIU through the Severo Ochoa FUNFUTURE (CEX2019-000917-S) Excellence Centre distinction and P. A. acknowledges the support from the Maria de Maeztu Units of Excellence Program (CEX2021-001202-M)., With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S).

Published
2023
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