Article
Biochemistry & Molecular Biology
Marek P. Szymanski, Marcin Grajda, Agnieszka Szumna
Summary: Electronic circular dichroism (ECD) is a valuable tool for monitoring the self-assembly of chiral peptide-based capsules, allowing separation of non-specific processes and restriction of intramolecular motion caused by discrete self-assembly. Experimental and theoretical ECD spectra analysis reveal the differences between assembled and non-assembled species originate from induction of inherently chiral conformation and restriction of conformational freedom leading to amplification of ECD signals during self-assembly of discrete species.
Article
Chemistry, Multidisciplinary
Peng Lei, Lin Ma, Siqi Zhang, Jianqiao Li, Linlin Gan, Ke Deng, Wubiao Duan, Wei Li, Qingdao Zeng
Summary: This study investigates the self-assembled behavior of an unsymmetric molecule (BCDTDA) and the regulatory behaviors of COR and three bipyridine derivatives on BCDTDA self-assembly structures. STM is used to observe the variation of assembled behaviors at the solid-liquid interface. The concentration effect leads to the formation of hydrogen bonded dimers, and the regulatory molecules either maintain or destroy the dimeric structure of BCDTDA, forming different co-assembled structures. The discovery of molecular interactions provides a promising strategy for the construction of functional nanostructures and devices.
CHINESE CHEMICAL LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Oriele Palumbo, Adriano Cimini, Francesco Trequattrini, Jean-Blaise Brubach, Pascale Roy, Annalisa Paolone
Summary: Understanding the intermolecular forces in ionic liquids is crucial for understanding their properties. This study investigated weaker hydrogen bonding in aprotic liquids by combining computational study and far-infrared spectroscopy on four imidazolium-based ILs with different anions. The results demonstrated that the ion pairs in these ILs exhibit moderate to weak hydrogen bonding with the anions, with specific absorption bands corresponding to hydrogen bond stretching observed in the far-infrared spectrum. Additionally, phase transitions as a function of temperature were detected, and the difference in energy between H-bonded and dispersion-governed configurations was evaluated from the infrared spectra analysis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Saber Mehrparvar, Christoph Woelper, Gebhard Haberhauer
Summary: Until now, there have been few cases of designing helical structures from planar building blocks via self-assembly. In this study, we demonstrate that the carbonyl-tellurium interaction motif can assemble small planar units into helical structures in solid phase. We discovered two different types of helices: single and double helices, depending on the substitution pattern. The carbonyl-tellurium chalcogen bond has the potential to generate complex three-dimensional patterns.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Analytical
Ayse Burcu Aktas, Taner Dastan, Konstantin P. Katin, Savas Kaya
Summary: This study determines the oxidative stability of five different vegetable oils using infrared spectroscopy combined with DFT calculations. The results are compared with experimental data. The study reveals a significant correlation between oxidative stability and the chemical hardness of fatty acids.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Rui Zheng, Jia Yang, Muhetaerjiang Mamuti, Da-Yong Hou, Hong-Wei An, Yuliang Zhao, Hao Wang
Summary: This study designed peptide-cyanine conjugates that self-assemble into structures with controlled cyanine aggregation in cells, demonstrating distinct imaging or photothermal properties. By modifying functional molecules on in vivo self-assembled peptides, the desired biological applications were achieved.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Shigeharu Wakabayashi, Masahiro Takumi, Shintaro Kamio, Masayuki Wakioka, Yasuhiro Ohki, Aiichiro Nagaki
Summary: Compound 1, which is inaccessible by conventional batch methods, was synthesized using a flow microreactor. The dynamic nature of this system was confirmed, and different self-assembly behavior was observed for compound 1 and compound 2 in solution and crystals.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Valeria Castelletto, Lucas de Mello, Emerson Rodrigo da Silva, Jani Seitsonen, Ian W. Hamley
Summary: Considerable interest has been shown in peptides with the Fmoc protecting group, as it can promote self-assembly and has applications in cell culture biomaterials. New amino acid analogues with the Smoc protecting group have been developed for water-based peptide synthesis. Self-assembly of Smoc-Ala, Smoc-Phe, and Smoc-Arg occurs above the critical aggregation concentration (CAC) and forms nanosheet, nanoribbon, or nanotube structures. Smoc-amino acids show excellent biocompatibility and are taken up by fibroblast cells without cytotoxicity.
Article
Chemistry, Multidisciplinary
Hanna Morales Hernandez, Qiwei Sun, Matthew Rosati, Rebecca L. M. Gieseking, Christopher J. Johnson
Summary: The role of hydrogen atoms as surface ligands on metal nanoclusters is of profound importance but remains difficult to directly study. Here, we used gas-phase infrared spectroscopy to directly test the behavior of hydrogen atoms in the prototypical Au-9(PPh3)(8)H2+ nanocluster. Our results support the notion that hydrogen atoms in the nanocluster behave as acidic protons and play key roles in synthetic or catalytic mechanisms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Chemical
Wan-Tzu Yen, Ke-Hsuan Wang, Masaaki Yoshida, Murugesan Balamurugan, Takeshi Kawai, Shanmugamathan Venkatesan, Yuh-Lang Lee
Summary: In this study, dodecylamine is used as a model molecule to investigate its self-assembly behavior on an Au surface. The results show weak interaction and slow adsorption of DDA with the gold surface, with molecules arranged in a flat-lying orientation.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2021)
Article
Chemistry, Physical
Vanitha Reddy Naina, Sheng Wang, Dmitry Sharapa, Michael Zimmermann, Martin Haehsler, Lukas Niebl-Eibenstein, Junjun Wang, Christof Woell, Yuemin Wang, Sanjay Kumar Singh, Felix Studt, Silke Behrens
Summary: This study explores the catalytic performance of Pd nanocrystals doped with Pb in direct H2O2 synthesis. It is found that Pd3Pb cubes outperform other shapes of Pd3Pb nanocrystals and monometallic Pd catalysts in catalytic efficiency. DFT calculations and surface studies reveal that the electronic modification and lack of larger Pd ensembles in Pd3Pb cubes contribute to their superior catalytic activity in H2O2 synthesis.
Article
Chemistry, Physical
R. M. Dubrovin, N. Siverin, M. A. Prosnikov, V. A. Chernyshev, N. N. Novikova, P. C. M. Christianen, A. M. Balbashov, R. Pisarev
Summary: The lattice dynamics studies of the honeycomb antiferromagnetic ilmenite CoTiO3 single crystal were conducted using polarized infrared, Raman, and dielectric spectroscopic techniques, supplemented by DFT calculations. Unique identification of infrared- and Raman-active phonons was achieved, and the dielectric permittivity showed distinct changes due to the spontaneous magnetodielectric effect. These results establish a solid basis for further investigations into the coupling of phonons with spins and magnetic excitations in this promising material.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Environmental
Shoulu Yang, Zhongwei Wang, Zhu Liu, Yiqiang Wu
Summary: In this study, a simple and effective method is proposed to enhance the fire safety and anti-corrosion performance of wood by forming in-situ self-assembled amphiphilic Ag-PW nanospheres. The nanospheres can be integrated into the bulk of the wood, resulting in a durable treatment with minimal leaching. The treated wood exhibits excellent flame-retardant and anti-corrosion properties, and retains these properties even after leaching.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Alessandra Scelsi, Brigida Bochicchio, Andrew M. Smith, Antonio Laezza, Alberto Saiani, Antonietta Pepe
Summary: The assembly of gelating peptides with elastin-inspired peptide or dipeptide was investigated, revealing different nanotopologies and mechanical properties that could be utilized for fabricating materials with desired properties.
Article
Chemistry, Physical
Shuai Wang, Xinpeng Zhao, Hao Chang, Zhaohang Chen, Renzhong Qiao, Chao Li
Summary: A new avibactam gemini quaternary ammonium salt [444][AV]2 was successfully synthesized from aqueous solutions, with outstanding physical and thermal stability. The self-assembly of [444] cations and [AV] anions in aqueous solution was investigated through TEM and spectra analysis. The crystal structure of [444][AV]2 complex was determined using SCXRD technique.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Xabier Telleria-Allika, Jesus M. Ugalde, Eduard Matito, Eloy Ramos-Cordoba, Mauricio Rodriguez-Mayorga, Xabier Lopez
Summary: In this study, the singlet and triplet spin state energies for three-dimensional Hooke atoms, specifically with an even number of electrons, were investigated using Full-CI and CASSCF wavefunctions and various basis sets. The screening effect of electron-electron interaction was also examined using a Yukawa-type potential. The results reveal that the ground state is a singlet for two and eight electron Hooke atoms, while it is a triplet for 4, 6, and 10-electron systems. This study provides insights into the energy components and effects of confinement and electron-electron interaction.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Tianjiao Xue, You-Song Ding, Daniel Reta, Qi-Wei Chen, Xiaofei Zhu, Zhiping Zheng
Summary: In this study, three new single-molecule magnets (SMMs) were reported for potential applications in information storage and quantum processing. These SMMs demonstrated similar magnetic properties but distinct quantum tunnelling of magnetization (QTM) relaxation times, suggesting the influence of nonmagnetic components and crystal environment on the behavior of SMMs.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Slawomir J. Grabowski
Summary: The complexes containing diiodotetrafluorobenzene molecules and halide anions were studied using DFT calculations and Quantum Theory of Atoms in Molecules approach. The analysis showed that electrostatic and orbital-orbital interactions are the most important attractive terms for these complexes. The interaction energies were decomposed and it was found that charge transfer plays a significant role in the total interaction energy of complexes with halide anions.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Xabier Telleria-Allika, Jose M. Mercero, Jesus M. Ugalde, Xabier Lopez, Jon M. Matxain
Summary: In this work, we computed and implemented one-body integrals for Gaussian confinement potentials and established an equivalence between Gaussian and Hooke atoms. We observed that both systems are equivalent for a series of even number of electrons at large confinement depths. Unlike harmonic potentials, Gaussian confinement potentials are dissociative and crucial for modeling phenomena like ionization.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Juan Felipe Huan Lew-Yee, Jorge M. del Campo, Mario Piris
Summary: The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) is a challenge for electronic structure methods. Different methods lead to conflicting predictions, with some suggesting a quintet ground state and others suggesting a triplet ground state. The Global Natural Orbital Functional (GNOF), along with the Piris Natural Orbital Functionals (PNOFs), provides a balanced treatment of static and dynamic correlations and allows for a more accurate understanding of the stability order of FeP states.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Materials Science, Multidisciplinary
Rathanakarn Sethayospongsa, Sunanta Chuayprakong, Sasitorn Srisawadi, Wiwat Nuansing, Watchara Chokevivat, Boriphat Methachan, Siwaporn Srimongkol, Pongthorn Suksanong
Summary: In this study, bi-material structures with electrically conductive properties at the surface were successfully fabricated using conventional digital light processing (DLP) technology. The printed structures exhibited excellent antimicrobial activity and had advantages over other conventional sterilization methods.
JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Chemistry, Organic
Leire Villaescusa, Iker Hernandez, Laura Azcune, Ainhoa Rudi, Jose M. Mercero, Aitor Landa, Mikel Oiarbide, Claudio Palomo
Summary: The catalytic addition of hydantoin surrogates to rigidified vinylidene bis(sulfone) reagents was achieved, overcoming the unreactivity of commonly used beta-substituted vinylic sulfones. The resulting adducts were transformed into enantioenriched 5,5-disubstituted hydantoins through hydrolysis and reductive desulfonylation processes, offering new structures for potential bioassays. Density functional theory studies provided insights into the observed reactivity and stereoselectivity trends.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Antonio Reifs, Irene Ruiz Ortiz, Amaia Ochandorena Saa, Jorg Schonfelder, David De Sancho, Victor Munoz, Raul Perez-Jimenez
Summary: Ultrafast folding proteins have low energetic barriers and fast kinetics, making them suitable for study by both experiments and simulations. However, single molecule force spectroscopy experiments on these proteins are challenging due to the lack of mechanical fingerprints. In this study, the unfolding of an ultrafast protein is investigated using atomic force microscopy experiments.
COMMUNICATIONS PHYSICS
(2023)
Article
Chemistry, Physical
Patricia Poths, Borna Zandkarimi, Anastassia N. Alexandrova, Elisa Jimenez-Izal
Summary: This study explores the effect of Ge content on PtGe cluster alloys for ethane dehydrogenation. It is found that the addition of Ge improves the stability and selectivity of the catalyst, with the optimal Ge to Pt ratio being 1:4. The concentration of Ge plays an important role in the stability and selectivity of Pt clusters.
Article
Chemistry, Physical
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo
Summary: This study evaluated the performance of the recently proposed global natural orbital functional (GNOF) in addressing the charge delocalization error. GNOF achieves a good balance between static and dynamic electronic correlations, resulting in accurate total energies and preserved spin for systems with a highly multi-configurational character. Various analyses were conducted to assess the functional, including the charge distribution in super-systems of two fragments, stability of ionization potentials with increasing system size, and potential energy curves of a neutral and charged diatomic system. Results showed that GNOF effectively eliminates or improves the charge delocalization error in many studied systems, surpassing the previous results obtained with PNOF7.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
C. Medina, A. o Laegdsmand, L. Ben Ltaief, Z. Hoque, A. H. Roos, L. Jurkovicova, O. Hort, O. Finke, M. Albrecht, J. Nejdl, F. Stienkemeier, J. Andreasson, E. Klimesova, M. Krikunova, A. Heidenreich, M. Mudrich
Summary: We investigate the dynamics of avalanche ionization in pure helium nanodroplets activated by a weak extreme-ultraviolet (XUV) pulse and driven by an intense near-infrared (NIR) pulse. Short-term activation is caused by the injection of seed electrons into the droplets by XUV photoemission, while long-term activation is due to electrons remaining loosely bound to photoions, forming stable snowball structures in the droplets. These findings demonstrate that XUV irradiation can induce long-lasting changes in the optical properties of nanoparticles, potentially enabling control of avalanche-ionization phenomena in nanostructures and condensed-phase systems.
NEW JOURNAL OF PHYSICS
(2023)
Article
Optics
Edoardo Vicentini, Wiwat Nuansing, Iris Niehues, Iban Amenabar, Alexander Bittner, Rainer Hillernbrand, Martin Schnell
Summary: We have developed a detection technique for scattering-type scanning near-field optical microscopy (s-SNOM) that enables simultaneous near-field amplitude and phase imaging at different wavelengths. This technique, called multispectral pseudoheterodyne (PSH) interferometry, combines infrared lasers to form a beam with multiple laser lines and utilizes a time-multiplexing scheme with a single infrared detector. We have demonstrated the implementation of multispectral PSH in a commercial s-SNOM instrument and its application in real-time correction of negative phase contrast (NPC) for reliable imaging of weak IR absorption at the nanoscale. This technique shows potential in improving data throughput, reducing sample and interferometer drift, and establishing multicolor s-SNOM imaging as a regular imaging modality.
Article
Chemistry, Physical
Slawomir J. Grabowski
Summary: Omega B97XD/aug-cc-pVDZ and Omega B97XD/aug-cc-pVTZ calculations were performed on complexes of imidazol-2-ylidene linked by halogen bonds. The properties of interactions in the complexes were analyzed using DFT calculations, QTAIM and NBO methods, as well as energy decomposition analysis. Most of the complexes were linked by medium and strong halogen bonds, often exhibiting characteristics of covalent bonds. Searches through the Cambridge Structural Database also found analogous structures to the theoretically analyzed complexes, which are discussed in this study.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)