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Dibenzoquinone cyclopentadithiophene diradicaloids show optical transitions of different spin states and anomalous near-infrared emission
Privado, María; Moles Quintero, Sergio; Barrejón, Myriam; De-la-Cruz, Pilar; Janaarthana Babu, P.M.; Casanova, David; Langa, Fernando; Casado-Cordón, Juan
[et al.] (Wiley, 2024)
We have prepared a series of bis(semiquinone) compounds with dithiophene bridges of different length that evolve from closed-shell (smaller compound) to full diradical (longer compound) for which the narrow singlet-triplet ... -
Perylene π-bridges equally delocalize anions and cations: proportioned quinoidal and aromatic content
Mayorga Burrezo, Paula; Paula Mayorga Burrezo; Zeng, Wangdong; Moos, Michael; Holzapfel, Marco; Canola, Sofia; Negri, Fabrizia; Rovira, Concepciò; Veciana, Jaume; Phan, Hoa; Wu, Jishan; Lambert, Christoph; Casado-Cordón, Juan[et al.] (Wiley ; Gesellschaft Deutscher Chemiker, 2019-03-01)
A complete experimental and theoretical study has been carried out for aromatic and quinoidal perylene-based bridges, either substituted with bis(diarylamine) or bis(arylimine) groups. The through-bridge inter-redox site ... -
Monoradicals and diradicals of dibenzofluoreno[3,2-b]fluorene isomers: mechanisms of electronic delocalization
Hayashi, Hideki; Barker, Joshua E.; Cárdenas Valdivia, Abel; Kishi, Ryohei; MacMillan, Samantha N.; Gómez-García, Carlos J.; Miyauchi, Hidenori; Nakamura, Yosuke; Nakano, Masayoshi; Kato, Shin-ichiro; Haley, Michael M.; Casado-Cordón, Juan[et al.] (American Chemical Society, 2020-05-07)
The preparation of a series of dibenzo- and tetrabenzo-fused fluoreno[3,2-b]fluorenes is disclosed, and the diradicaloid properties of these molecules are compared with those of a similar, previously reported series of ... -
Normal & reversed spin mobility in a diradical by electron-vibration coupling
Shen, Yi; Xue, Guodong; Dai, Yasi; Moles Quintero, Sergio; Chen, Hanjiao; Wang, Dongsheng; Miao, Fang; Negri, Fabrizia; Zheng, Yonghao; Casado-Cordón, Juan[et al.] (Nature Research, 2021-10-19)
π−conjugated radicals have great promise for use in organic spintronics, however, the mechanisms of spin relaxation and mobility related to radical structural flexibility remain unexplored. Here, we describe a dumbbell ... -
Optimal Synergy between Azulenes and Acenes in Azuacenes with 6‑7‑5 Ring Topology
(ACS, 2025-01-07)Azuacenes, defined as azulene fused with acenes in a 6-7-5 ring topology and spanning lengths from 3 to 6 rings, have been synthesized using a new skeleton editing and [3 + 2] annulation synthesis protocol as a distinction ... -
Tuneable stimuli-responsive behaviour, spectroscopic signatures and redox properties of indolo[3,2-b]carbazole-based diradicals
Badía-Domínguez, Irene; Wang, Deliang; Nash, Rosie; Hernández-Jolín, Víctor; Collison, David; Shanmugam, Muralidharan; Hongxiang, Li; Hartl, František; Ruiz-Delgado, María del Carmen[et al.] (RSC (Royal Society of Chemistry), 2024-09-07)
During the last decade, there has been an increasing interest in the rationalisation of how structural changes stabilise (or destabilise) diradical systems. Demonstrated herein is that indolocarbazole (ICz) diradicals, ... -
The effect of hydrogen bond interactions on the electronic nature of DPP-based organic semiconductors: implications on charge transport
González Núñez, Raúl; Martínez, Gabriel; Ávila-Rovelo, Nelson Ricardo; Hong, Kyeog-Im; Ruiz-Carretero, Amparo; Ponce-Ortiz, Rocío[et al.] (Royal Society of Chemistry, 2024-12)
In this work, we show that hydrogen bond interactions, in addition to directing supramolecular order, can have an intriguing effect on the molecular and electronic properties of DPP derivatives, facilitating redox processes ... -
Neutral and Anion Species of Quinoidal ThienothiopheneDiketopyrrolopyrroles Display a Common Aggregation Mode
Moles Quintero, Sergio; Álvaro-Martins, Maria João; Aranda, Daniel; Zheng, Yonghao; Aragó, Juan; Ortí, Enrique; Sastre Santos, Ángela; Casado-Cordón, Juan[et al.] (Wiley, 2024-10)
A comprehensive investigation of two new molecular triads incorporating the diketopyrrolopyrrole unit into a quinoidized thienothiophene skeleton, which is further end-capped with dicyanomethylene (DPP-TT-CN) or phenoxyl ... -
Aggregation of one-dimensional wires: The case of long oligoynes
(Wiley, 2024)We show an unexpected aggregation phenomenon of a long oligoyne (Py[16]) with 16 contiguous triple bonds and endcapped with bulky 3,5-bi(3,5-bis-tert-butylphenyl)pyridine groups. Aggregation of 1D π-conjugated oligoyne ... -
Remembering the old propensity rules of the electromagnetic enhancement mechanism of SERS: reorientation of pyridine on silver electrode induced by the applied potential
Valdivia Mantas, Samuel; García-González, Francisco; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Soto, Juan; Otero, Juan Carlos[et al.] (ACS, 2024)
Electrochemical SERS of pyridine adsorbed on a silver electrode has been analyzed by comparing the spectra to the calculated normal Raman and resonance Raman intensities of model systems of pyridine bonded to linear silver ... -
Evidence as conformational molecular switch of 1,4-bis(4-vinylpyridyl)benzene adsorbed on a nanostructured silver surface: A synergetic study of femtosecond transient absorption spectra, electrochemical SERS records and DFT calculations
López-Tocón, Isabel; García-Castro, Miguel; Otero, Juan Carlos (Elsevier, 2024)
The electrochemical surface-enhanced Raman spectra (SERS) of 1,4-bis(4-vinylpyridyl)benzene (bvpb) recorded at different electrode potentials with three excitation wavelengths (785, 532 and 473 nm) point out there exists ... -
Tuning the charge stabilization and transport in naphthalimide-based semiconductors via a fused-ring and core-engineering strategy
González-Núñez, Raúl; Alonso-Navarro, Matías J.; Suarez-Blas, Fátima; Gala, Elena; Ramos, M. Mar; Segura, José L.; Ponce-Ortiz, Rocío[et al.] (2024-03-24)
The synthesis and characterization of a family of rationally designed compounds based on naphtha- limide units attached, through conjugated nitrogenated linkers (i.e. pyrazine and imidazoline units), to fused thiophene-based ... -
Triplet formation inhibits amplified spontaneous emission in perylene-based polycyclic aromatic hydrocarbons
Moles Quintero, Sergio; Mira-Martínez, Jose C.; Zou, Ya; Díaz-Fernández, Marcos; Boj, Pedro G.; Wu, Jishan; Díaz-García, María A.; Marín-Beloqui, José Manuel; Casado-Cordón, Juan[et al.] (2024-02-26)
Polycyclic aromatic hydrocarbons (PAHs) have demonstrated potential as active laser materials, showing good amplified stimulated emission (ASE) properties. However, the molecular origin of their ASE properties is still ... -
Linear vibronic coupling approach for surface-enhanced raman scattering: quantifying the charge-transfer enhancement mechanism
García-González, Francisco; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; Santoro, Fabrizio; Aranda, Daniel (ACS, 2024)
The outstanding amplification observed in surface-enhanced Raman scattering (SERS) is due to several enhancement mechanisms, and standing out among them are the plasmonic (PL) and charge-transfer (CT) mechanisms. The ... -
V shaped Tröger oligothiophenes boost triplet formation by ct mediation and symmetry breaking
Medina Rivero, Samara; Alonso-Navarro, Matías J.; Tonnelé, Claire; Marín-Beloqui, José Manuel; Suarez-Blas, Fátima; Clarke, Tracey M.; Kang, Seongsoo; Oh, Juwon; Ramos, M. Mar; Kim, Dong-Ho; Casanova, David; Segura, José L.; Casado-Cordón, Juan[et al.] (ACS, 2023-12-20)
A new family of molecules obtained by coupling Tröger's base unit with dicyanovinylene-terminated oligothiophenes of different lengths has been synthesized and characterized by steady-state stationary and transient ... -
Donor-acceptor truxene-based porous polymers: synthesis, optoelectronic characterization and defense-related applications
Mendez-Gil, Nayara; Gámez-Valenzuela, Sergio; Echeverri, Marcelo; Suyo, Gary H.; Ruiz-Delgado, María del Carmen; Gómez-Lor, Berta[et al.] (Wiley, 2024-02-08)
Four donor-acceptor (D-A) polymers are synthesized by combining two different electron donors (truxene and its more electron rich triaza analogue, triindole) with an electron-deficient monomer (benzothiadiazole) through ... -
Voltage tuning of photoinduced charge transfer resonances between 2,2′-bipyridine and a nanostructured silver electrode.
Valdivia Mantas, Samuel; Aranda, Daniel; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (2023-11-17)
The effect of applied electric potentials and excitation wavelengths (785, 532, 473 nm) on the Surface-Enhanced Raman scattering (SERS) of 2,2′-bipyridine (2,2′-bpy) adsorbed on a silver electrode has been analyzed on the ... -
Identificationof the PhotoreactiveSpeciesof ProtonatedN‑Nitrosopiperidinein Acid Medium:A CASPT2and DFT Study
Soto-Martín, Juan (ACS, 2023-11-10)
In this work, we have studied the initial reaction step after photoexcitation of protonated N-nitrosopiperidine both in the gas and condensed phases. To achieve this end, we have applied the CASPT2 and MP2 wave function ... -
A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
Soto-Martín, Juan; Peláez, Daniel; Otero-Fernández-de-Molina, Juan Carlos (AIP Publishing, 2021-01-28)
The photodissociation channels of nitrosobenzene (PhNO) induced by a 255 nm photolytic wavelength have been studied with the complete active space self-consistent (CASSCF) method and the multistate second-order ... -
Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.
López-Ramírez, María Rosa; Aranda, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Castro, José Luis; Otero-Fernández-de-Molina, Juan Carlos[et al.] (Elsevier, 2020-10-08)
Surface-enhanced Raman scattering of thiobenzoic acid and thiobenzamide have been recorded on three different silver colloids in order to find the chemical species responsible for the spectra and to detect differences ...