• Is π-Single Bonding (C–π–C) Possible? A Challenge in Organic Chemistry. 

  Abe, Manabu (2023)

  Chemical bonding systems determine the nature of molecules. In organic chemistry, there are two bonding types for carbon–carbon connections: σ-bonding and π-bonding. In this presentation, several aspects of studies in the ...

• Tunable electroactive oligothiophene-naphthalimide semiconductors via end-capped engineering: cumulative effects beyond the linker 

  Alonso-Navarro, Matías J.; Harbuzaru, Alexandra; González Nuñez, Raúl; Ramos, M. Mar; Segura, José L.; Ponce-Ortiz, Rocío[et al.] (RSC, 2023-08)

  Aiming to obtain novel functional semiconducting materials for their use in organic electronics, the combination of strong donor moieties with electron-withdrawing units is one of the most useful strategies to obtain ...

• Molecular Materials For Organic Electronics. 

  González Núñez, Raúl; Martínez, Gabriel; Ávila-Rovelo, Nelson Ricardo; Ruiz-Carretero, Amparo; Ponce-Ortiz, Rocío (2023)

  Organic materials have proven to be efficient active materials in electronics, being possible alternatives to inorganic semiconductors in electronic devices, such as organic field effects transistors (OFETs) or organic ...

• Computational study of coronoid carbazole based Macrocycles: influence of isomerism. 

  Muñoz Alba, Fernando; Badía-Domínguez, María Irene; Sancho García, Juan Carlos; Ruiz-Delgado, María del Carmen (2023)

  Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties, such as high hole-transporting mobilities, when compared to other heterocycles. ...

• Truncated conjugation in fused heterocycle-based conducting polymers: when greater planarity does not enhance conjugation. 

  Marín Beloqui, José Manuel (2023-07-03)

  One of the main assumptions in the design of new conjugated polymer materials for their use in organic electronics is that a higher coplanarity leads to greater conjugation along the polymer backbone. Conventionally, a ...

• The heteroatom effect in ambipolar diradicals. 

  Moles Quintero, Sergio; Harbuzaru, Alexandra; Marín Beloqui, Jose Manuel; González Nuñez, Raúl; Ponce-Ortiz, Rocío; Casado-Cordón, Juan[et al.] (2023)

  The ability to efficiently transport both holes and electrons makes ambipolar organic materials appealing architectures in organic electronics for the development of p- and n-channel devices. However, most of the organic ...

• Dynamic Electrochemistry of Anthanthrone. 

  Cárdenas Valdivia, Abel; Lirette, Fréderic; Marín-Beloqui, José Manuel; Casanova, David; Morin, Jean-François; Casado-Cordón, Juan[et al.] (2023)

  In this investigation, we present a “nanographene” based on the low-cost commercially available 4,10-dibromoanthanthrone building block, where the anthanthrone core can be viewed as a fusion of two anthracene moieties with ...

• Analysis of morphologic effects of polymeric semiconducting materials by Raman spectroscopy. 

  Ponce-Ortiz, Rocío; Gámez-Valenzuela, Sergio; Ruiz-Delgado, María del Carmen; Comí, Marc; Al-Hashimi, Mohammed (2023)

  The organic electronics research field has greatly advanced in the last decades, already rendering materials able to compete with their inorganic counterparts. However, the final blossoming of this field is expected to ...

• Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character. 

  Dai, Yasi; Zerbini, Andrea; Casado-Cordón, Juan; Negri, Fabrizia (MDPI, 2023-06-08)

  The charged forms of π–conjugated chromophores are relevant in the field of organic electronics as charge carriers in optoelectronic devices, but also as energy storage substrates in organic batteries. In this context, ...

• CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (NDMA-H+ ) at 453 nm 

  Soto-Martín, Juan; Peláez, Daniel; Algarra-González, Manuel (AIP, 2023)

  In this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the ...

• Efectos electrónicos y dinámicos de dirradicales orgánicos simétricos y asimétricos 

  Moles Quintero, Sergio (UMA Editorial, 2023-06-12)

  La presente Tesis Doctoral está enfocada al estudio de las estructuras electrónicas y moleculares de sistemas orgánicos \pi-conjugados, en concreto de dirradicales Kekulé, así como de sus propiedades ópticas y electrónicas ...

• The fluorination effect: the importance of backbone planarity in achieving high performance ambipolar field effect transistors 

  Gámez-Valenzuela, Sergio; Comi, M.; González, S. R.; Delgado, M. C. R; Al-Hashimi, Mohammed; Ortiz, R. P.[et al.] (RSC, 2022-01-12)

  We report here the synthesis and physico-chemical characterization of a series of donor–acceptor (D–A) copolymers consisting of 4,7-di(2-thienyl)-2,1,3-benzothiadiazole and isoindigo building blocks, which have been ...

• Cross-conjugated isothianaphthene quinoids: a versatile strategy for controlling electronic structures 

  Yamamoto, Keitaro; Moles Quintero, Sergio; Jinnai, Seihou; Jeong, Eunjeong; Matsuo, Kyohei; Suzuki, Mitsuharu; Yamada, Hiroko; Casado-Cordón, Juan; Ie, Yutaka[et al.] (RSC, 2022-02-22)

  The elucidation of new structure–property relationships in π-conjugated molecules bearing quinoidal moieties is of relevance because of their use in organic electronics applications and their traditional assimilation as ...

• Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides 

  Soto-Martín, Juan; Algarra-González, Manuel; Peláez, Daniel (RSC, 2022-01-31)

  In this work, the decomposition of a prototypical azide, isopropyl azide, both in the ground and excited states, has been investigated through the use of multiconfigurational CASSCF and MS-CASPT2 electronic structure ...

• Orbital Nature of Carboionic Monoradicals Made from Diradicals 

  Cárdenas Valdivia, Abel; Dai, Yasi; Rambaldi, Filippo; Barker, Joshua, E.; Dressler, Justin J.; Zhou, Zheng; Zhu, Yikun; Wei, Zheng; Petrukhina, Marina A.; Haley, Michael M.; Casado-Cordón, Juan; Negri, Fabrizia[et al.] (Wiley, 2023)

  The electronic, optical, and solid state properties of a series of monoradicals, anions and cations obtained from starting neutral diradicals have been studied. Diradicals based on s-indacene and indenoacenes, with ...

• Comparative performance of theoretical tools in order to quantify the effect of the electric potential on the vibrational wavenumbers and intensities of the SERS of 2-methylpyrazine adsorbed on a nanostructured silver electrode 

  Valdivia Mantas, Samuel; Aranda Ruiz, Daniel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (Wiley, 2022-11-16)

  The effect of the electrode potential in surface-enhanced Raman scattering (SERS) intensities and wavenumbers of 2-methylpyrazine (2MP) was analyzed on the basis of a resonant charge transfer (CT) mechanism by using a ...

• Photochemistry of 1-phenyl-1-diazopropane and its diazirine isomer: A CASSCF and MS-CASPT2 study 

  Soto-Martín, Juan (ACS, 2022-11-06)

  In this work, we studied the wavelength (520 or 350 nm) dependence of the photochemical decomposition of 1-phenyl-1-diazopropane (PDP) and 1-phenyl-1-propyl diazirine (PED) by means of high-level ab initio quantum chemical ...

• The influence of triplet states in organic photovoltaics 

  Clarke, Tracey (2023-03-13)

  Triplet formation is generally regarded as an energy loss process in organic photovoltaics. Understanding charge photogeneration and triplet formation mechanisms in non-fullerene acceptor blends is essential for deepening ...

• Comparative Study of p-Aminothiophenol Adsorption by Surface-Enhanced Raman Spectroscopy 

  López-Ramírez, María Rosa; Fernández, María de la Cabeza; Alvear-Fernández, Alexis; Contreras-Cáceres, Rafael (2023-03-28)

  The organic compound p-aminothiophenol (PATP, HS-Ph-NH2) has become very popular for checking the enhancement capability of novel substrates due to its very intense SERS spectra. SERS of PATP on metal nanoparticles is ...

• In silico design and Raman spectroscopy for a better understanding of the electronic properties of 2D polymers 

  Ruíz-Delgado, María del Carmen (2023-03-08)

  2D organic semiconducting polymers have emerged as an important class of materials that offer high potential for a variety of applications, such as energy storage, sensing or organic electronics. However, the design of ...

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