Article
Chemistry, Multidisciplinary
Yong Yan, Stefan Henfling, Ning-Ning Zhang, Harald Krautscheid
Summary: Two semiconductive coordination polymers were synthesized based on a chelating redox-active ligand, showing moderate electrical conductivity. DFT calculations suggest that the continuous pi-pi stacking structure improves charge transport performance.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Carlos Romero-Nieto, A. de Cozar, Elzbieta Regulska, John B. Mullenix, Frank Rominger, Philip Hindenberg
Summary: Halogen bonds and pi-stacking interactions lead to the sorting of pi-extended R- and S-isomers, with a positive synergistic effect between the pi-interactions and the halogen bonds being the origin of such phenomena. As a result, enantiomeric building blocks form homoleptically connected quadrangular structures.
CHEMICAL COMMUNICATIONS
(2021)
Article
Polymer Science
Manping Ma, Nipin Dai, Xiaotian Liu, Chuan Li, Qiaolong Yuan, Farong Huang
Summary: Silicon-containing arylacetylene resins synthesized with interchain pi-pi stacking interactions show higher mechanical properties and heat resistance compared to traditional resins. The strong interchain pi-pi stacking interactions in the PODSA resins result in higher melting temperature and thermal conductivity post-curing.
Article
Polymer Science
Francesco Fontana, Tommaso Bellini, Marco Todisco
Summary: This study demonstrates that DNA double helices with structural defects can still self-assemble into liquid crystalline solutions, and the gaps within the DNA structure can be effectively filled by nucleotides. These findings enhance our understanding of the polymerization and liquid crystal ordering of DNA.
Article
Biochemistry & Molecular Biology
Katie A. Wilson, Ryan W. Kung, Simmone D'souza, Stacey D. Wetmore
Summary: A search in over 300 high-resolution RNA-protein complexes identified more than 1500 pi-contacts, with over 80% of structures containing at least one pi-interaction. Pi-pi contacts accounted for 59% of the interactions, impacting greatly the stability and function of RNA and protein.
NUCLEIC ACIDS RESEARCH
(2021)
Article
Spectroscopy
Samira Sedighi Zadeh, Ali Ebrahimi, Asiyeh Shahraki
Summary: The impact of p-p stacking interactions on the photo-physical properties of hydroxyanthraquinone (HA) was studied using DFT and TD-DFT calculations in the gas phase and solution media. The complexes exhibited strong HOMO-LUMO transitions and strengthened intramolecular hydrogen bonds after excitation. In solution media, the complexes showed an exothermic and barrierless excited state intramolecular proton transfer (ESIPT). The p-p stacking interaction affected the absorption and emission bands of HA, providing a large Stokes shift, indicating desirable fluorescence properties.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemistry & Molecular Biology
Mohit Chawla, Kanav Kalra, Zhen Cao, Luigi Cavallo, Romina Oliva
Summary: The paper systematically characterizes the OP-nucleobase stacking interactions in RNAs and finds that these interactions are present in various structural motifs. The optimal positioning and strength of the interaction correlate with the electrostatic component, and the stability of the interaction is confirmed in model systems under dynamic conditions.
NUCLEIC ACIDS RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Valentina Milasinovic, Kresimir Molcanov
Summary: The structural analysis of six new co-crystals revealed the presence of sandwich-like I-quinone-I- structures, with the competition between this motif and halogen bonding being described for the first time. The black color of the crystals indicates charge transfer from iodide to the quinoid ring, interpreted as n -> pi*. Intermolecular interactions were analyzed using Hirshfeld surfaces and Voronoi-Dirichlet polyhedra.
Article
Chemistry, Multidisciplinary
Rafael Leon-Zarate, Jesus Valdes-Martinez
Summary: A new approach for constructing 1-D chains of acac-based copper coordination compounds through pi-pi aromatic interactions is presented in this study. By using 3-(phenylethynyl)pyridine derivatives as ligands, control over aromatic interactions in the coordination compounds is achieved, leading to a homogeneous supramolecular behavior and reliable assembly of the intended 1-D chains. The strategy of utilizing pi-pi aromatic interactions proves to be a useful tool for controlling molecular assembly in the solid state.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Multidisciplinary Sciences
Shi-Jun Wang, Long Wang, Xiang-Ying Tang
Summary: B(C6F5)(3)-H2O has been recognized as a common Bronsted acid, but the lack of X-ray crystal structure has hindered the development of a new catalytic mode. In this study, a B(C6F5)(3)-H2O and amide complex with hydrogen bonds and pi-pi interactions is characterized by X-ray diffraction. Noncovalent interactions are observed in solution and a photoredox catalysis for synthesizing a-aminoamides under mild conditions is developed based on the photoactive properties of the complex.
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Daniela Morales-Pumarino, Jose E. Barquera-Lozada
Summary: π-π interactions are important for biological systems and materials, but studying them is challenging. Density functional theory (DFT) fails to describe these interactions accurately, and little is known about the error in the electron density. The Non-Covalent Interaction method (NCI) has limited capability in analyzing these interactions.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Katarzyna Ostrowska, Katarzyna M. Stadnicka, Marlena Gryl, Oskar Klimas, Mateusz Z. Brela, Piotr Goszczycki, Michal Liberka, Jaroslaw Grolik, Agnieszka Wegrzyn
Summary: This study reveals the relationship between the fluorescent properties of (E/Z)-(N-alkylpyridyl)enamino-pyrrolo[2,3-b]quinoxalin-2-one derivatives in the crystalline state and the molecular packing governed by the conformation of the molecules, hydrogen bonding, and p-p interactions. The type of 2-pyridyl alkyl chain influences the molecular packing and fluorescence properties. The conformations of the molecules are stabilized by intramolecular hydrogen bonds, and the additional hydrogen bond affects the conformation and orientation of the molecular permanent dipole moment. The fluorescence lifetimes indicate a single process of radiative energy transfer.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Biochemical Research Methods
Huihui Kuang, Danyu Wang, Zachary Schneiderman, Michael Tsapatsis, Efrosini Kokkoli
Summary: In this work, supramolecular architectures were formed from the assembly of single-tail single stranded DNA (ssDNA)-amphiphiles. The ssDNA-amphiphiles self-assembled into various nanostructures, and the increase of the hydrophobic block led to changes in the structure.
BIOCONJUGATE CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Muhammad Naeem Ahmed, Murtaza Madni, Shaista Anjum, Saiqa Andleeb, Shahid Hameed, Abdul Majeed Khan, Muhammad Ashfaq, Muhammad Nawaz Tahir, Diego M. Gil, Antonio Frontera
Summary: This manuscript describes the synthesis and X-ray characterization of three organic compounds, analyzes the structural directing role of various noncovalent interactions, and investigates the existence and importance of halogen and chalcogen bonding interactions. The energetics were studied using DFT calculations and Hirshfeld surface analysis, while quantum theory of atoms in molecules and the noncovalent interaction index (NCIplot) were used to analyze the interactions.
Article
Chemistry, Multidisciplinary
Douglas Turnbull, Paul Hazendonk, Stacey D. Wetmore, Michael Gerken
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Chemistry, Multidisciplinary
Rajwinder Kaur, Dylan J. Nikkel, Stacey D. Wetmore
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2020)
Article
Biochemistry & Molecular Biology
Preethi Seelam Prabhakar, Nathania A. Takyi, Stacey D. Wetmore
Summary: tRNA, the most diversely modified RNA, undergoes significant conformational flexibility due to hypermodifications in the anticodon loop, which can be further fine-tuned by small functional groups. Despite different ways of achieving the dominant conformation, all modified tRNA drive the ASL domain to adopt the functional open-loop conformation, emphasizing the likely role of regulating mRNA structure and translation.
Article
Chemistry, Inorganic & Nuclear
Douglas Turnbull, Praveen Chaudhary, Paul Hazendonk, Stacey D. Wetmore, Michael Gerken
Summary: The Lewis-acid behavior of [SF3][MF6] (M = Sb, As) salts towards mono- and bidentate nitrogen bases was investigated, showing different properties of the resulting salts in solid state and solution phase.
INORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Katie A. Wilson, Ryan W. Kung, Simmone D'souza, Stacey D. Wetmore
Summary: A search in over 300 high-resolution RNA-protein complexes identified more than 1500 pi-contacts, with over 80% of structures containing at least one pi-interaction. Pi-pi contacts accounted for 59% of the interactions, impacting greatly the stability and function of RNA and protein.
NUCLEIC ACIDS RESEARCH
(2021)
Article
Chemistry, Medicinal
Priya Bhutani, Makay T. Murray, Craig W. Sommer, Katie A. Wilson, Stacey D. Wetmore
Summary: The study investigated the impact of the size and flexibility of O4-POB-T on pol eta replication outcomes, revealing that while O4-POB-T forms favorable structures in the pol eta active site and DNA duplexes, its inherent dynamic nature periodically disrupts hydrogen bonding, affecting dGTP insertion and stabilization of damaged DNA. This sheds light on the nonmutagenic replication pathway for thymine alkylated lesions by pol eta and emphasizes the broader implications of bulky moiety size, flexibility, and position on mutagenic outcomes.
CHEMICAL RESEARCH IN TOXICOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Douglas Turnbull, Stacey D. Wetmore, Michael Gerken
Summary: The first isolated examples of cationic fluoridotungsten(V) complexes are reported with new geometry indices for easier differentiation of different geometries. Computational studies show a second-order Jahn-Teller distortion in d(0) complexes transitioning from trigonal-dodecahedral to square-antiprismatic geometries, with significant stabilization in 5d complexes containing fluorido ligands and monodentate neutral donors.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Medicinal
Ryan W. Kung, Trinity K. Deak, Cassidy A. Griffith-Salik, Nathania A. Takyi, Stacey D. Wetmore
Summary: Human exposure to aromatic amines can lead to carcinogenic DNA adducts. The study found that the structure of DNA under diadducted conditions may have different effects on replication and repair compared to monoadducted DNA.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Medicinal
Sarabjeet Kaur, Payal Grover, Stacey D. Wetmore, Purshotam Sharma
Summary: Recent studies have suggested that noncanonical bases may have undergone molecular selection within the prebiotic soup to spontaneously form supramolecular assemblies, which then covalently assembled into an RNA-like polymer. The stacking interactions between nucleobases play a crucial role in the evolution from preRNA to RNA, with preferential stacking of nonidentical bases over identical bases observed in the study. Enhanced stacking stability in canonical dimers compared to preRNA-containing dimers indicates the importance of stacking interactions in the evolution of genetic material.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Briana T. A. Boychuk, Ye Eun Rebecca Jeong, Stacey D. Wetmore
Summary: Understanding how lithium interacts with complex biosystems is crucial for uncovering its roles in biology and designing extraction techniques for battery production and environmental remediation. A new database of Li+-nucleic acid interactions provides fundamental information about Li+ binding to nucleic acids. The study identifies a range of functionals that accurately describe coordinated Li+-nucleic acid interactions, with caution needed when choosing a functional to describe a diverse range of Li+-nucleic acid complexes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Review
Genetics & Heredity
Prakash Amruth Raj Chukka, Stacey D. Wetmore, Nehal Thakor
Summary: Translational control plays a crucial role in dictating gene expression and altering physiological processes in eukaryotic cells. eIF5B plays a significant role in this process, especially in the survival and drug resistance of cancer cells.
FRONTIERS IN GENETICS
(2021)
Article
Chemistry, Medicinal
Ryan W. Kung, Nathania A. Takyi, Stacey D. Wetmore
Summary: This study uses molecular dynamics simulations to investigate the structural impact of DNA exposure to the bladder carcinogen ABP. It is found that diadducted DNA shows an influence on the structure, with neighboring adducts preferring an anti conformation, and next-nearest neighbor damaged sites preferring a syn conformation.
CHEMICAL RESEARCH IN TOXICOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Felix O'Donnell, Douglas Turnbull, Stacey D. Wetmore, Michael Gerken
Summary: The study demonstrates the novel donor-stabilised [SbF4] (+) cations prepared from the autoionisation of SbF5 with the presence of bidentate N-donor ligands. These salts exhibit remarkable stability and were characterized using spectroscopic methods. The results indicate a significant degree of electron-pair donation from N to Sb stabilizes [SbF4] (+) with the cationic charge primarily being ligand-centred.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
Janelle Bykowski, Douglas Turnbull, Nolan Hahn, Rene T. Boere, Stacey D. Wetmore, Michael Gerken
Summary: Lewis acid-base adducts MoF5(NC5H5)(n) and MoOF4(NC5H5)n were synthesized and characterized, with X-ray crystallography, Raman spectroscopy, multinuclear NMR spectroscopy, and EPR spectroscopy used to analyze their structural and property differences. The study elucidated the distinctive bonding and structural properties of the adducts, highlighting the fundamental differences in Lewis acid behavior between MoF5 and MoOF4.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Katie A. Wilson, Ye Eun Rebecca Jeong, Stacey D. Wetmore
Summary: This article provides an overview of computational work conducted to understand the mutagenicity of tobacco-derived DNA lesions. Through calculations and simulations, insights into the molecular structures and mechanisms of tobacco damage are obtained, providing important insights into the differential mutagenic properties of these lesions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)