Article
Chemistry, Physical
Ina Fureraj, Darya S. Budkina, Eric Vauthey
Summary: Conjugated molecules with phenylethynyl building blocks exhibit torsional disorder at room temperature, but become more rigid in the excited state. The electronic absorption and emission spectra do not present a mirror-image relationship. The study shows that the influence of torsional disorder differs in solvents with different viscosities and in polymers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Bintian Zhang, Eathen Ryan, Xu Wang, Weisi Song, Stuart Lindsay
Summary: DNA molecular wires have been extensively studied, while the same is not true for proteins. In this study, a series of consensus tetratricopeptide repeat (CTPR) proteins were synthesized and studied, and it was found that their conductance exceeded that of the canonical molecular wire oligo(phenylene-ethylenene). The decay of conductance with length in the protein followed an exponential pattern, characteristic of quantum tunneling, and a square-law dependence on length, characteristic of weakly driven hopping. Measurements of the energy dependence of the decay length ruled out the quantum tunneling case, and a resonance in the carrier injection energy showed alignment with the Fermi energy of the electrodes.
Article
Chemistry, Physical
Mani Lokamani, Jeffrey Kelling, Robin Ohmann, Jorg Meyer, Tim Kuehne, Gianaurelio Cuniberti, Jannic Wolf, Thomas Huhn, Peter Zahn, Francesca Moresco, Sibylle Gemming
Summary: The electronic and geometrical structure of PEEB molecules adsorbed on an Au(111) surface was studied, showing physisorption with minimal distortion of the molecular geometry and negligible charge transfer between the molecule and substrate.
Article
Chemistry, Multidisciplinary
Matthias Ferger, Zeljka Ban, Ivona Krosl, Sanja Tomic, Lena Dietrich, Sabine Lorenzen, Florian Rauch, Daniel Sieh, Alexandra Friedrich, Stefanie Griesbeck, Adriana Kendel, Snezana Miljanic, Ivo Piantanida, Todd B. Marder
Summary: The new luminescent tetracationic bis-triarylborane DNA and RNA sensors exhibit high binding affinities, with substituted bis(2,6-dimethylphenyl-4-ethynyl)arene linkers serving as efficient dual Raman and fluorescence chromophores. The linker length and flexibility significantly affect the binding affinities, with triple bonds playing a crucial role in Raman activity. The insertion of aromatic moieties between two carbon-carbon triple bonds offers an alternative design for dual Raman and fluorescence chromophores in biological imaging applications.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Denisa Mastiliak Cagardova, Jan Matuska, Martin Michalik, Vladimir Lukes
Summary: This study compares the chemical and electronic structure of various series of linear aromatic oligomers and their ring-fused analogs. The effects of chain length and inter-molecular interactions on aromaticity and electronic properties were investigated. The results were correlated with experimental data and used to estimate the limits of polymer properties.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Chakravarthi Simhadri, Liting Bi, Mathieu L. Lepage, Mahdi Takaffoli, Zhipeng Pei, Stefania F. Musolino, Abbas S. Milani, Gino A. DiLabio, Jeremy E. Wulff
Summary: Two flexible, highly fluorinated bis-diazirines were designed and synthesized to act as effective crosslinkers for polymer materials and strong adhesives between polymer objects of low surface energy. Data from lap-shear experiments indicates that greater molecular flexibility leads to improved mechanical compliance in the adhesive layer.
Article
Materials Science, Multidisciplinary
Chuanxi Tan, Jinlong Pan, Yingying Wang, Chenji He, Hui Dong, Xianping Xia
Summary: The hydrogen absorption aging mechanisms of the DEB-Pd/C/LDPE porous hydrogen absorbing composite were investigated in this study. Results showed that both hydrogen absorption rate and capacity decreased with storage time. The decrease in absorption rate was attributed to surface migration of DEB and surface oxidation of Pd catalyst, while the decrease in absorption capacity was mainly due to surface migration of DEB.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Ali A. K. Bakly, David Collison, Ruben Ahumada-Lazo, David J. Binks, Matthew Smith, James Raftery, George F. S. Whitehead, Paul O'Brien, David J. Lewis
Summary: This work investigated tuning of the molecular structure of a series of O-alkylxanthato zinc and cadmium precursor complexes to enhance production of ZnS and CdS materials. Thin films of CdS and ZnS were successfully produced by spin-coating and thermal decomposition of the metal complexes, with the alkyl chain length found to influence film properties. The influence of alkyl chain length on the behavior of the complexes under thermal stress was studied in detail, with higher decomposition temperatures observed for complexes with longer hydrocarbon chains.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Shohei Shimizu, Shakkeeb Thazhathethil, Kiyonori Takahashi, Takayoshi Nakamura, Yoshimitsu Sagara
Summary: Cyclophanes with luminophores are potential candidates for thermal or mechanical stimuli-responsive luminescent materials, but challenges arise when introducing flexible aliphatic chains or shorter linkers, impacting the crystal structure or compound purification.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2021)
Article
Chemistry, Physical
Chuanxi Tan, Chenji He, Yueyue Sun, Hui Dong, Man Ge, Xianping Xia
Summary: In this study, a Pd-containing zeolite catalyst was synthesized via a one-pot hydrothermal technique for the hydrogenation of DEB. The results showed that this catalyst had better catalytic performance compared to the traditional Pd/C catalyst, mainly due to the smaller size, better dispersion, and more metallic Pd species of the Pd particles.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Jianjian Song, Jianglin Zhu, Zhaoyong Wang, Gang Liu
Summary: This paper investigates the influence of transannular pi-pi interaction on the carrier transport in molecular wires using the STM break junction technique. It is found that the carrier transport features of these molecular wires can be systematically controlled through the transannular pi-pi interaction.
Article
Chemistry, Multidisciplinary
Jesus Valdiviezo, Paulina Rocha, Anastazia Polakovsky, Julio L. Palma
Summary: In the study, the conductance of acene derivatives connected to gold electrodes was calculated using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) formalism. It was found that the systems exhibit near length-independent conductance and can show an increase with molecular length, depending on the connection to the electrodes. The analysis attributes this behavior to the decrease of the HOMO-LUMO gap with length, shifting the transmission peaks near the Fermi level.
Article
Biochemical Research Methods
Peiqiao Wu, Bhushan Dharmadhikari, Prabir Patra, Xingguo Xiong
Summary: In this study, molecular simulation was performed to investigate the switching mechanism of [2]rotaxane molecules. The results show that the solvent environment plays an important role in the switching characteristics of [2]rotaxane molecules. The switching behavior of [2]rotaxane is stable, controllable, reversible, and repeatable, indicating the potential for molecular memory and logic applications.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Physics, Multidisciplinary
Le Van Tan
Summary: In this study, the compressibility of electrons as a function of external magnetic fields, temperature, and carrier density was calculated in parabolic lateral barrier quantum wires. The results show a significant difference in compressibility between low-temperature and high-temperature regions at external magnetic fields. These findings help clarify the impact of Coulomb interaction and energy on the compressibility of semiconductors across a wide range of density, temperature, and external magnetic fields.
Article
Multidisciplinary Sciences
Maria Chiara di Gregorio, Merna Elsousou, Qiang Wen, Linda J. W. Shimon, Vlad Brumfeld, Lothar Houben, Michal Lahav, Milko E. van der Boom
Summary: The coexistence of single-crystallinity with a multidomain morphology is a paradoxical crystallographic phenomenon. The authors demonstrate the formation of metallo-organic single-crystals with a unique appearance, formed from unstable, monodomain crystals. Despite different morphologies and growth mechanisms, the crystallographic structures of mono- and multidomain crystals are nearly identical. Sonication of solvents generating radical species is essential for forming the multidomain single-crystals, offering opportunities to generate a new class of crystals.
NATURE COMMUNICATIONS
(2021)
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, Physical
Teresa Anton-Canovas, Sylvain Achelle, M. Paz Fernandez-Liencres, Amparo Navarro, Francisco Alonso, Julian Rodriguez-Lopez
Summary: In this study, new push-pull indolizines with amino and electron-withdrawing groups were synthesized, and their optical response in acidic medium was investigated. Protonation on the amino group led to a hypsochromic shift in the emission spectra. Adjusting the amount of acid allowed for white photoluminescence due to color complementarity between neutral and charged species. Density Functional Theory (DFT) calculations supported the experimental results and provided insights into the electronic and optical properties of these compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
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)
Article
Chemistry, Multidisciplinary
Alvaro Ruiz-Arias, Francisco Fueyo-Gonzalez, Carolina Izquierdo-Garcia, Amparo Navarro, Marta Gutierrez-Rodriguez, Rosario Herranz, Chiara Burgio, Antonio Reinoso, Juan M. Cuerva, Angel Orte, Juan A. Gonzalez-Vera
Summary: Lanthanides have unique photoluminescence properties and are ideal for biological imaging applications. However, photobleaching is a major drawback of photoluminescence imaging microscopy. In this study, a small aqueous-soluble lanthanide antenna was developed to mitigate photobleaching in PLIM microscopy, allowing for more stable imaging.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
