Principal singlet fission properties of twisted acenes
Chemphyschem. 2024 Apr 24:e202400128. doi: 10.1002/cphc.202400128. Online ahead of print.ABSTRACTAcenes, especially tetracene derivatives, are used as singlet fission materials. The recent synthesis of Dodecaphenyl tetracene (showing end-to-end twist angles of 96-98 degrees) and twisted anthracene derivatives show that the synthesis of twisted linear oligoacenes is possible. Energy calculations and NICS-X-scan studies predict the twisted acenes may be better singlet fission materials compared to their planar analogues.PMID:38659320 | DOI:10.1002/cphc.202400128 (Source: Chemphyschem)
Source: Chemphyschem - April 25, 2024 Category: Chemistry Authors: Amnon Stanger Source Type: research
Identifying Exchangeable Protons in a 1D NMR Spectrum by Spatially Selective Exchange-Editing
Chemphyschem. 2024 Apr 16;25(8):e202400299. doi: 10.1002/cphc.202400299.ABSTRACTThe front cover artwork is provided by Markus Rotzinger at the University of Graz, Austria. The front cover picture illustrates the way the 1D exchange-editing NMR method makes exchanging protons visible by sign alteration. The depicted spectrum of D-glucose shows all exchanging signals inverted, thus allowing a fast qualitative determination, potentially in a single scan. Read the full text of the Research Article at 10.1002/cphc.202300713.PMID:38661335 | DOI:10.1002/cphc.202400299 (Source: Chemphyschem)
Source: Chemphyschem - April 25, 2024 Category: Chemistry Authors: Markus Rotzinger Nathalie Schuster Klaus Zangger Source Type: research
2D Tellurium Films Based Self-drive Near Infrared Photodetector
Chemphyschem. 2024 Apr 25:e202400383. doi: 10.1002/cphc.202400383. Online ahead of print.ABSTRACTTo reduce the amount of energy consumed in integrated circuits, high efficiency with the lowest energy is always expected. Self-drive device is one of the options in the pursuit of low power nanodevices. It is a typical strategy to form an internal electric field by constructing a heterojunction in self-drive semiconductor system. Here, a two-step method is proposed to prepare high quality centimeter-sized 2D tellurium (Te) thin film with hall mobility as high as 37.3 cm2V-1s-1, and the 2D Te film is further assembled with sili...
Source: Chemphyschem - April 25, 2024 Category: Chemistry Authors: Luji Li Gaojie Zhang Muhammad Younis Tianyuan Luo Li Yang Wen Jin Hao Wu Bichen Xiao Wenfeng Zhang Haixin Chang Source Type: research
Wetting effect induced depletion and adsorption layer: Diffuse interface perspective
In this study, we investigate the depletion/adsorption behaviors of A-B fluid system. We derive analytical expressions for the equilibrium layer thickness and the equilibrium composition distribution near the solid wall, based on the theories of de Gennes and Cahn. Our derivation is verified through phase-field simulations, wherein the substrate wettability, A-B interfacial tension, and temperature are systematically varied. Our findings underscore two pivotal mechanisms governing the equilibrium layer thickness: With an increase in the wall free energy, the substrate wettability dominates, aligning with de Gennes' theory....
Source: Chemphyschem - April 25, 2024 Category: Chemistry Authors: Haodong Zhang Hongmin Zhang Fei Wang Britta Nestler Source Type: research
Automatic Determination of the Non-Covalent Stable Conformations of the NO < sub > 2 < /sub > -Pyrene Cluster in Full Dimensionality (81D) Using the vdW-TSSCDS Approach
We present the detailed topographical characterisation (stationary points and minimum energy paths connecting them) of the full dimensional (81D) intermolecular potential energy surface associated with the non-covalent interactions between the NO2 radical and the pyrene (C16H10) molecule. The whole procedure is (quasi) fully automated. We have used our recent algorithm vdW-TSSCDS as implemented on the freely-available AutoMekin software package. To this end, a series of inexpensive classical trajectories using forces from a low-level (semi-empirical) theory are used to sample the configuration space of the system in the se...
Source: Chemphyschem - April 25, 2024 Category: Chemistry Authors: Ram ón L Panadés-Barrueta Denis Duflot Juan Soto Emilio Mart ínez-Núñez Daniel Pel áez Source Type: research
A Comparative Study of the Effects of Different Crosslinking Methods on the Physicochemical Properties of Collagen Multifilament Bundles
This study compares different physical (ultraviolet light, UVC) and chemical (genipin, carbodiimide (EDC), and glutaraldehyde) crosslinking methods on contact-drawn collagen multifilament bundles designed to recapitulate the structure of a tendon. The presence of collagen and the formation of well-ordered collagen structures are confirmed by attenuated total reflectance Fourier-transform infrared spectromicroscopy and wide-angle X-ray scattering for all crosslinking methods. The morphology of the collagen multifilament bundles is similar across crosslinking methods. Swelling of the multifilament bundles is dramatically red...
Source: Chemphyschem - April 25, 2024 Category: Chemistry Authors: Rahimeh Rasouli Hessameddin Yaghoobi John Paul Frampton Source Type: research
London Dispersion Effects on the Structure and Properties of Nonlinear Optical BiB3O6 Crystal
Chemphyschem. 2024 Apr 24:e202400142. doi: 10.1002/cphc.202400142. Online ahead of print.ABSTRACTa-BiB3O6 (BiBO) is an important nonlinear optical (NLO) material with high efficiency for applications in harmonic generations and quantum technology. Owing to its low symmetry and cooperative Bi3+ lone pair arrangement, it has also exceptional large piezoelectric and electro-optic coefficients and strong anisotropies on other material characteristics. Previous theoretical calculations on its physical properties often gave confusing results. It is found here that London dispersion (LD) tends to stabilize structures with closer ...
Source: Chemphyschem - April 24, 2024 Category: Chemistry Authors: Rukang Li Source Type: research
Influence of donor-acceptor interactions on MLCT hole reconfiguration in {Ru(bpy)} chromophores
Chemphyschem. 2024 Apr 24:e202400246. doi: 10.1002/cphc.202400246. Online ahead of print.ABSTRACTIn MLCT chromophores, internal conversion (IC) in the form of hole reconfiguration pathways (HR) is a major source of dissipation of the absorbed photon energy. Therefore, it is desirable to minimize their impact in energy conversion schemes by slowing them down. According to previous findings on {Ru(bpy)} chromophores, donor-acceptor interactions between the Ru ion and the ligand scaffold might allow to control HR/IC rates. Here, a series of [Ru(tpm)(bpy)(R-py)]2+ chromophores, where tpm is tris(1-pyrazolyl)methane, bpy is 2,2...
Source: Chemphyschem - April 24, 2024 Category: Chemistry Authors: Agustina Cotic Frank W Heinemann Leonardo D Slep Alejandro Cadranel Source Type: research
London Dispersion Effects on the Structure and Properties of Nonlinear Optical BiB3O6 Crystal
Chemphyschem. 2024 Apr 24:e202400142. doi: 10.1002/cphc.202400142. Online ahead of print.ABSTRACTa-BiB3O6 (BiBO) is an important nonlinear optical (NLO) material with high efficiency for applications in harmonic generations and quantum technology. Owing to its low symmetry and cooperative Bi3+ lone pair arrangement, it has also exceptional large piezoelectric and electro-optic coefficients and strong anisotropies on other material characteristics. Previous theoretical calculations on its physical properties often gave confusing results. It is found here that London dispersion (LD) tends to stabilize structures with closer ...
Source: Chemphyschem - April 24, 2024 Category: Chemistry Authors: Rukang Li Source Type: research
Influence of donor-acceptor interactions on MLCT hole reconfiguration in {Ru(bpy)} chromophores
Chemphyschem. 2024 Apr 24:e202400246. doi: 10.1002/cphc.202400246. Online ahead of print.ABSTRACTIn MLCT chromophores, internal conversion (IC) in the form of hole reconfiguration pathways (HR) is a major source of dissipation of the absorbed photon energy. Therefore, it is desirable to minimize their impact in energy conversion schemes by slowing them down. According to previous findings on {Ru(bpy)} chromophores, donor-acceptor interactions between the Ru ion and the ligand scaffold might allow to control HR/IC rates. Here, a series of [Ru(tpm)(bpy)(R-py)]2+ chromophores, where tpm is tris(1-pyrazolyl)methane, bpy is 2,2...
Source: Chemphyschem - April 24, 2024 Category: Chemistry Authors: Agustina Cotic Frank W Heinemann Leonardo D Slep Alejandro Cadranel Source Type: research
Investigating the potential use of Ni-Mn-Co (NMC) battery materials as electrocatalysts for electrochemical water splitting
Chemphyschem. 2024 Apr 23:e202400124. doi: 10.1002/cphc.202400124. Online ahead of print.ABSTRACTThe imminent generation of significant amounts of Li ion battery waste is of concern due to potential detrimental environmental impacts. However, this also poses an opportunity to recycle valuable battery materials for later use. One underexplored area is using commonly employed cathode materials such as nickel, manganese cobalt (NMC) oxide as an electrocatalyst for water splitting reactions. In this work we explore the possibility of using NMC materials of different metallic ratios (NMC 622 and 811) as oxygen evolution and hyd...
Source: Chemphyschem - April 23, 2024 Category: Chemistry Authors: Arshdeep Kaur Jose Alarco Anthony Peter O'Mullane Source Type: research
An interplay between Ni and Br ønsted and Lewis acid sites in the hydrodesulfurization of dibenzothiophene
Chemphyschem. 2024 Apr 23:e202300987. doi: 10.1002/cphc.202300987. Online ahead of print.ABSTRACTNiMo-S₂/γ-Al₂O₃ catalysts are commonly used in hydrotreating to enhance fossil fuel quality. The extensive research on these catalysts reveals a gap in understanding the role of Ni, often underestimated as an inactive sulfide phase or just a MoS₂ promoter. In this work, we focused on analyzing whether well-dispersed supported nickel nanoparticles can be active in the hydrodesulfurization of dibenzothiophene. We dispersed Ni by the Strong Electrostatic Adsorption (SEA) method over four supports with different types of a...
Source: Chemphyschem - April 23, 2024 Category: Chemistry Authors: Rodrigo Valderrama-Zapata Julieth T Garc ía-Sánchez Omar J Vargas-Monta ñez Sergio A Rinc ón-Ortiz Iv án D Mora-Vergara David P érez-Martínez Edgar M Morales-Valencia V íctor Gabriel Baldovino Medrano Source Type: research
The separability problem in molecular quantum systems: Information-Theoretic framework for Atoms in Molecules
Chemphyschem. 2024 Apr 22:e202400030. doi: 10.1002/cphc.202400030. Online ahead of print.ABSTRACTEven though molecules are fundamentally quantum entities, the concept of a molecule retains certain classical attributes concerning its constituents. This includes the empirical separability of a molecule into its three-dimensional, rigid structure in Euclidean space, a framework often obtained through experimental methods like X-Ray crystallography. In this work, we delve into the mathematical implications of partitioning a molecule into its constituent parts using the widely recognized Atoms-In-Molecules (AIM) schemes, aiming...
Source: Chemphyschem - April 22, 2024 Category: Chemistry Authors: Rodolfo O Esquivel Edmundo Carrera Source Type: research
One-pot Formulation of Cationic Oligochitosan Coated Nanoparticles via Photo- Polymerization Induced Self-Assembly
Chemphyschem. 2024 Apr 22:e202400291. doi: 10.1002/cphc.202400291. Online ahead of print.ABSTRACTDuring last few decades, oligochitosan (OCS)-coated nanoparticles have received great interest for nanomedicine, food and environment applications. However, their current formulation techniques are time-consuming with multi-synthesis/purification steps and sometimes require the use of organic solvents, crosslinkers and surfactants. Herein, we report a facile and rapid one-pot synthesis of OCS-based nanoparticles using photo-initiated reversible addition fragmentation chain transfer polymerization-induced self-assembly (Photo-RA...
Source: Chemphyschem - April 22, 2024 Category: Chemistry Authors: Jihad Oumerri Hicham Qayouh Ana Andreea Arteni Jean Luc Six Mohammed Lahcini Khalid Ferji Source Type: research
Voltage Gated Ion Channels: Structure, Pharmacology and Photopharmacology
Chemphyschem. 2024 Apr 22:e202400162. doi: 10.1002/cphc.202400162. Online ahead of print.ABSTRACTVoltage-gated ion channels are transmembrane proteins responsible for the generation and propagation of action potentials in excitable cells. In the past few years, crystal structures of ion channels have become accessible and, when combined with mutagenesis data, have aided in the discovery of drugs that can modulate ion conduction. However, many traditional drugs lack selectivity and come with adverse side effects. The emergence of photopharmacology has provided an orthogonal way of controlling the activity of compounds, enab...
Source: Chemphyschem - April 22, 2024 Category: Chemistry Authors: Vito F Palmisano Nuria Anguita-Ortiz Shirin Faraji Juan Jose Nogueira Source Type: research
