Review
Chemistry, Multidisciplinary
Luke J. O'Driscoll, Martin R. Bryce
Summary: Oligo(arylene ethynylene) (OAE) derivatives are key molecules in the field of molecular electronics, known for their ease of synthesis and flexibility in functionalization. This review summarizes the breadth of research on OAE molecular wires, focusing on the structure-property relationships related to their electronic conductance. Additionally, the growing interest in the thermoelectric properties of OAE derivatives and their potential in organic thermoelectric devices is explored.
Article
Chemistry, Multidisciplinary
M. Radaoui, O. Taboubi, A. Ben Fredj, S. Romdhane, D. A. M. Egbe, H. Bouchriha
Summary: The study showed that increasing the fullerene content in the blend improved the efficiencies and fill factors of the bulk heterojunction polymer solar cells. The highest efficiency was achieved with 75% PCBM. The magnetoconductance was found to be positive and monotonic across different blend ratios and applied voltages.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Chemistry, Multidisciplinary
Boris B. Averkiev, Raul Castaneda, Marina S. Fonari, Evgheni V. Jucov, Tatiana V. Timofeeva
Summary: X-ray diffraction studies were conducted on a series of substituted dithieno[3,2-a:2 & PRIME;,3 & PRIME;-c]phenazine derivatives. Depending on crystallization conditions, two or three packing polymorphs were obtained for phenazine derivatives with H, F and Cl substituents. An unusual number of symmetrically independent molecules were found among the crystalline polymorphs of the F-substituted compounds. Comparisons of calculated lattice energies revealed insignificant energy differences between the polymorphs, explaining the large number of polymorphs in this series of materials. TD-DFT calculations of the HOMO-LUMO gap for these molecules showed close correspondence to previously published electrochemical measurements.
Article
Nanoscience & Nanotechnology
Khaled Al Kurdi, Shawn A. Gregory, Madeleine P. Gordon, James F. Ponder, Amalie Atassi, Joshua M. Rinehart, Austin L. Jones, Jeffrey J. Urban, John R. Reynolds, Stephen Barlow, Seth R. Marder, Shannon K. Yee
Summary: This study investigates the charge-transport properties of P3HT and PE2 films doped with different iron(III) compounds, and finds that the electrical conductivity and Seebeck coefficients are significantly influenced by the dopant type and concentration.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Yamei Liu, Heng Zhang, Hongde Yu, Zhongquan Liao, Silvia Paasch, Shunqi Xu, Ruyan Zhao, Eike Brunner, Mischa Bonn, Hai I. I. Wang, Thomas Heine, Mingchao Wang, Yiyong Mai, Xinliang Feng
Summary: Linear conjugated polymers have limitations in charge carrier transport due to interchain hopping, while two-dimensional (2D) conjugated polymers, such as 2D & pi-conjugated covalent organic frameworks (2D c-COFs), offer enhanced charge delocalization. In this study, we demonstrate the synthesis of thiophene-based 2D poly(arylene vinylene)s (PAVs) and compare their properties with linear PAVs and 2D c-COFs. The thiophene-based 2D PAVs exhibit enhanced planarity, charge delocalization, and unique band-like transport, making them promising candidates for high-performance opto-electronics.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Analytical
Elham Ghohestani, Javad Tashkhourian, Hoda Sharifi, N. Maximilian Bojanowski, Kai Seehafer, Emanuel Smarsly, Uwe H. F. Bunz, Bahram Hemmateenejad
Summary: In this study, a simple paper-based microfluidic sensor was developed for rapid detection of polycyclic aromatic hydrocarbons (PAHs). Multiple detection zones filled with fluorescent materials were patterned on the sensor, and changes in fluorescence image and/or intensity were recorded using a smartphone camera. Principal Component Analysis and discrimination analysis were used to accurately identify different PAHs.
Article
Chemistry, Physical
Naokazu Yoshikawa, Shoko Yamazaki, Ayaka Nishiyama, Yuki Yamashita, Nobuko Kanehisa, Norimitsu Tohnai, Eiji Nakata, Hiroshi Takashima
Summary: In this study, a series of protonated compounds were synthesized and the crystal structures of several of them were characterized. Density functional theory and time-dependent density functional theory calculations were performed to investigate the electronic and excited structures of the protonated compounds. The atomic charges of the compounds were found to be correlated with their 1H NMR chemical shifts, and the red-shifted emissions of the protonated compounds were attributed to their ionic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Analytical
Jose Paul, Md Moniruzzaman, Jongsung Kim
Summary: Dopamine, an organic biomolecule with hormone and neurotransmitter functions, plays a crucial role in regulating emotions and metabolism in organisms. Accurate determination of dopamine is important for early diagnosis of neurological disorders. This study focused on the synthesis of a conjugated microporous poly(arylene ethynylene)-4 (CMP-4) network using a solvothermal strategy and demonstrated its excellent selectivity and sensitivity as an electrochemical probe for dopamine detection in a phosphate-buffered solution.
Article
Chemistry, Physical
Rongrong Li, Yan Zhang, Yi Le, Li Liu, Guangju Zhao
Summary: Quinazolone is a heterocyclic scaffold with diverse biological activities, including antidiabetic, antithrombotic, antiviral, antibacterial, and antitumor properties. A new series of quinazolone derivatives, characterized by 1H-NMR, 13C-NMR, HRMS, FT-IR, and X-ray, were designed and synthesized. The density functional theory (DFT) calculation of compound 3f at the B3LYP/6-311 level was also studied. The antitumor activity of all synthesized compounds was evaluated using the MTT assay.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Polymer Science
Xin Li, Yaxin Jin, Yongbing Zhuang, Qichao Ran, Zhijun Zuo, Longbo Luo, Xiangyang Liu
Summary: Heterocyclic aramid with benzimidazole units is known for its exceptional strength. The crystal structure of poly(arylene benzimidazole) (PABI) aramid has been a challenging task due to the positional and conformational isomerism. In this study, the crystal structure of PABI aramid was successfully determined through the culture of a model compound and theoretical quantum calculations.
Article
Chemistry, Physical
Yinqi Fan, Sylvain Pitie, Chenguang Liu, Cezhou Zhao, Chun Zhao, Mahamadou Seydou, Yannick J. Dappe, Richard J. Nichols, Li Yang
Summary: This study investigates the effect of introducing asymmetry into single-molecule junctions by using different electrodes materials. The results show that the introduction of a graphene electrode leads to lower conductance values, which can be attributed to shifts in electronic molecular levels driven by acetylene groups.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Yan Zhang, Zhiwu Long, Nian Rao, Yi Le, Li Liu, Longjia Yan
Summary: A series of new phenylisoxazole derivatives were designed and synthesized for the development of antitumor compounds. The final compounds were characterized through various analytical techniques. The structure and properties of one specific compound (5a) were further confirmed using FT-IR and X-ray single crystal diffraction (XRD). The antitumor activity of all compounds was evaluated against A549 cell using MTT assay.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Yuyu Ding, Yan Zhang, Longjia Yan, Li Liu
Summary: Pyrimidine is an essential component of the organism and has significant antibacterial and anticancer properties. A series of pyrimidinothiophene derivatives were synthesized based on the broadly activity of pyrimidine. The structures of the final compounds were analyzed using various techniques, including 1HNMR, 13CNMR, HRMS, single crystal X-ray diffraction, and FT-IR. The intermolecular interactions and contacts of compound 3e were quantified through Hirshfeld surface and 2D fingerprinting analysis. Density functional theory (DFT) calculation and ADMET evaluation were also performed.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Multidisciplinary Sciences
Yair Reichman, Maytal Caspary Toroker
Summary: Charge transport via interfaces is crucial for understanding the limitations of electronic devices. This study investigates the electronic properties of heterostructures formed by semiconductors with zinc-blende unit cells in contact. It examines the changes in band-gap values and potential energy at the interface region. The primary conclusion is that the electrostatic potential of the system determines the unique properties of the heterostructure, and the transmission coefficient of the electronic wave function at the interface can be predicted by examining the material's potential parameters.
ADVANCED THEORY AND SIMULATIONS
(2023)
Review
Physics, Multidisciplinary
Meng Li, Zuzhi Bai, Xiao Chen, Cong-Cong Liu, Jing-Kun Xu, Xiao-Qi Lan, Feng-Xing Jiang
Summary: Researchers review the basic physics of conductive PEDOT materials by combining theory and experiment, providing new insights for its development.
Article
Nanoscience & Nanotechnology
Diego Herrera-Ochoa, Pedro J. Pacheco-Linan, Ivan Bravo, Andres Garzon-Ruiz
Summary: This study investigates the use of two nanoparticles for quantitative pH measurements in live cells using FLIM. One nanoparticle (CdSe/ZnS-A) has a tendency to aggregate and shows nonlinear pH sensitivity in a complex medium, while the other nanoparticle (CdSe/ZnS-PH) exhibits chemical stability, low toxicity, efficient uptake in cells, and good performance as an FLIM probe.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Inorganic & Nuclear
Pablo Sanchez-Palencia, Gregorio Garcia, Perla Wahnon, Pablo Palacios
Summary: All-inorganic perovskites, such as CsPbI3, are new candidates for photovoltaic applications. This study investigates the possibility of improving their stability and reducing toxicity by fine-tuning the chemical composition. A systematic ab initio study reveals that all-inorganic perovskites with the formula RbaCs1-aSnbPb1-bI2Br (a = 0-0.125 and b = 0-1) could be suitable candidates for photovoltaic applications with improved stability and reduced Pb concentration.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Applied
Pedro J. Pacheco-Linan, Amparo Navarro, Juan Tolosa, Monica Moral, Cristina Martin, Ivan Bravo, Johan Hofkens, Joaquin C. C. Garcia-Martinez, Andres Garzon-Ruiz
Summary: This study investigates the optoelectronic properties of p-phenylene vinylene derivatives and their relationship with the flexibility of peripheral groups induced by nitrogen atom hybridization. The studied compounds exhibit high luminescence and solvent dependence, and the position and type of peripheral groups have a significant impact on their photophysical properties. These compounds also show potential for applications in non-doped OLED devices, and the molecular packing has a crucial role in device performance.
Article
Chemistry, Applied
Antonio Sanchez-Ruiz, Ana Sousa-Herves, Juan Carlos Perez-Flores, Juan Ramon Marin-Rueda, Juan Tolosa, Andres Garzon-Ruiz, Julian Rodriguez-Lopez, Jesus Canales-Vazquez, Joaquin C. Garcia-Martinez
Summary: Hydrophobic poly(phenylenevinylene) fluorophores can be stabilized in polar environments using surfactants. Inkjet printing allows the production of high-quality and homogeneous films with excellent optical properties.
PROGRESS IN ORGANIC COATINGS
(2022)
Article
Chemistry, Multidisciplinary
Z. Chen, R. Khoo, A. Garzon-Ruiz, C. Yang, C. L. Anderson, A. Navarro, X. Zhang, J. Zhang, Y. Lv, Y. Liu
Summary: This study presents a class of unprecedented quinoid-viologen conjugates with an extended pi-system of the viologen units through N-substitution. These molecules exhibit intriguing optical and electronic properties that combine the characteristics of both viologen and quinoid constituents.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Jesus Fernandez-Sainz, Pedro J. Pacheco-Linan, Jose M. Granadino-Roldan, Ivan Bravo, Jaime Rubio-Martinez, Jose Albaladejo, Andres Garzon-Ruiz
Summary: This study investigated the interactions between novel kinase inhibitors and PLK1 through fluorescence spectroscopy and molecular dynamics calculations. The findings showed stable protein-ligand complexes and higher affinity of the inhibitors for PLK1 compared to the competitive compound ATP.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
(2022)
Article
Environmental Studies
Luis Alberto Alcolea-Rubio, Ana Vanessa Caparros-Rios, Virginia Robles-Arenas, Cristobal Garcia-Garcia, Gregorio Garcia, Rocio Millan, Araceli Perez-Sanz, Roberto Rodriguez-Pacheco
Summary: Salt efflorescences from metal sulphides and their waste are an important source of pollution in mining areas, especially in the Mediterranean region. This study characterized saline efflorescences and their leachates in a Mediterranean mining area in Southeast Spain. The physicochemical properties were determined using various techniques, and the results showed a wide range of crystalline habits and colors in the salt efflorescences. Sulphates were the dominant mineral group, followed by silicates, oxides, and sulphides. The geochemistry of the salt efflorescences indicated high concentrations of potentially toxic elements, posing a significant risk to soil and drinking water quality.
Article
Chemistry, Applied
M. Belen Martin, Alvaro Recuero, Andres Garzon-Ruiz, Monica Moral, Gonzalo Garcia-Espejo, Juan Cabanillas-Gonzalez, Gustavo de Miguel, Eva M. Garcia-Frutos
Summary: Two donor-acceptor-donor (D-A-D) and two donor-acceptor (D-A) small molecular systems were synthesized and studied using theoretical calculations and photophysical studies. The incorporation of thiophene groups led to significant changes in the UV-vis absorption spectra and electronic structure of the diazaisoindigo. The thiophene derivatives showed no fluorescence, attributed to a decrease in radiative rate constant and an increase in non-radiative deactivation.
Article
Chemistry, Applied
Fernando de Lera-Garrido, Rocio Dominguez, M. Paz Fernandez-Liencres, Cristina Martin, Juan Tolosa, Eva M. Garcia-Frutos, Josefina Perles, Johan Hofkens, Joaquin C. Garcia-Martinez, Andres Garzon-Ruiz, Amparo Navarro
Summary: The impact of substituting n-alkyl and n-alkoxy side chains with bulkier side groups on the photophysics of model fluorophores was analyzed. The bulky side groups were found to significantly influence the non-radiative deactivation. Aggregation-induced enhanced emission was attributed to the blocking of photoisomerization and restriction of intramolecular vibrations. In solid state, the bulky side groups played a determining role in the supramolecular structure and photophysical properties, particularly in tetra(styryl)benzene derivatives. Incorporating bulky side groups in oligo(styryl)benzenes improved device performance by reducing electromer formation. Tetra(styryl)benzenes, especially the tert-butyl derivative, exhibited better device performance with lower turn-on voltage, higher current density, and electroluminescent intensity.
Article
Chemistry, Multidisciplinary
Christopher L. Anderson, Tong Zhang, Miao Qi, Ziman Chen, Chongqing Yang, Simon J. Teat, Nicholas S. Settineri, Eric A. Dailing, Andres Garzon-Ruiz, Amparo Navarro, Yongqin Lv, Yi Liu
Summary: In this study, the synthesis of electron-rich fused pentacyclic pyrazino[2,3-b:5,6-b']diindolizine (PDIz) motif is described, and its optical and redox properties are detailed. PDIz exhibits a lower oxidation potential and a reduced optical band gap compared to the isoelectronic pentacene, while maintaining better air stability in both solution and the solid state. A series of conjugated polymers with band gaps as small as 0.71 eV are synthesized using the PDIz motif, and their tunable absorbance throughout the biologically relevant near-infrared I and II regions enables efficient photothermal therapy for cancer cell laser ablation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Medicine, Research & Experimental
Jesus Fernandez-Sainz, Pedro J. Pacheco-Linan, Consuelo Ripoll, Joaquin Gonzalez-Fuentes, Jose Albaladejo, Ivan Bravo, Andres Garzon-Ruiz
Summary: This study investigated the binding processes of two Polo-like kinase inhibitors, RO3280 and GSK461364, to the human serum albumin (HSA) protein and the protonation equilibria of both compounds. The charge states of RO3280 and GSK461364 were found to be +2 and +1, respectively, at physiological pH. The binding constants to site I of HSA were determined to be 2.23 x 10(6) M-1 and 8.80 x 10(4) M-1 for RO3280 and GSK461364, respectively. The binding processes of RO3280 and GSK461364 to HSA were driven by entropy and enthalpy, respectively. The positive enthalpy observed for the formation of the RO3280-HSA complex could be attributed to the proton pre-equilibrium of RO3280.
MOLECULAR PHARMACEUTICS
(2023)
Article
Environmental Studies
Roberto Rodriguez-Pacheco, Gregorio Garcia, Ana Vanessa Caparros-Rios, Virginia Robles-Arenas, Cristobal Garcia-Garcia, Rocio Millan, Araceli Perez-Sanz, Luis Alberto Alcolea-Rubio
Summary: Mine waste is a major environmental and management problem due to its large quantity and the presence of toxic elements. This study focused on characterizing and evaluating metal-bearing mining waste in abandoned areas. The mineralogy and geochemical characteristics were determined using XRD, WDXRF, and TG-MS techniques, and leaching tests were conducted to assess the risk and mobility of toxic elements. The results showed that the waste was enriched in Zn, Pb, As, Sb, and Cd, and their leachates had high metal content. The primary sources of these pollutants were sulphides and sulphates from oxidation.
Article
Nanoscience & Nanotechnology
Pedro J. Pacheco-Linan, Carlos Alonso-Moreno, Alberto Ocana, Consuelo Ripoll, Elena Garcia-Gil, Andres Garzon-Ruiz, Diego Herrera-Ochoa, Sofia Blas-Gomez, Boiko Cohen, Ivan Bravo
Summary: This study reports the self-assembly mechanism of an anthracene-guanidine derivative (AG) in breast cancer cell lines, forming a rare and highly emissive T-shaped dimer. The sensitivity of this process to the local environment enables the use of AG as a fluorescence lifetime imaging biosensor for intracellular imaging and monitoring of cellular structures and state parameters.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Annina Moser, Olesya Yarema, Gregorio Garcia, Mathieu Luisier, Filippo Longo, Emanuel Billeter, Andreas Borgschulte, Maksym Yarema, Vanessa Wood
Summary: This paper investigates the synthesis and electronic structure of colloidal Cu x SbSe4 nanocrystals through experiment and theory. It is found that the wider the band gap of Cu x SbSe4 nanocrystals, the more Cu-vacancies exist, which is confirmed by FTIR spectroscopy. The study also reveals that Sb(Cu) antisite defects can create mid-gap states, leading to sub-bandgap absorption. This work provides a comprehensive study of the characteristics of Cu x SbSe4 nanocrystals and highlights the potential opportunities and challenges for their application in infrared devices.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Estela de Domingo, Gregorio Garcia, Cesar L. Folcia, Josu Ortega, Jesus Etxebarria, Silverio Coco
Summary: Columnar segregation in metal-organic triphenylene liquid crystals is modulated by blending two structurally dissimilar metallomesogens that can self-associate through complementary electron donor-acceptor interactions.
CRYSTAL GROWTH & DESIGN
(2023)
