Article
Multidisciplinary Sciences
Qingyun Wan, Jun Yang, Wai-Pong To, Chi-Ming Che
Summary: Metallophilicity refers to the interaction among closed-shell metal centers, with the relativistic effect facilitating orbital hybridization of the metal atom. In some cases, the metal-metal interaction is repulsive, while ligands play an important role in this process.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Yu Lim Kim, Mark S. Gordon, Andres Garcia, James W. Evans
Summary: Molecular Dynamics (MD) simulations based on the Effective Fragment Potential (EFP) method are used to assess diffusion in liquid n-hexane. Translational and rotational diffusion are decomposed into different components, and the resulting diffusion coefficients are related to the complete diffusion tensor. The potential coupling between different degrees of freedom is found to be minimal, and a hydrodynamic analysis further supports this finding. The study provides a comprehensive understanding of diffusion and highlights limitations of the hydrodynamic treatment in neat liquids.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Environmental
Xin Li, Qi Sun, Qiuhan Lin, Ming Lu
Summary: The study presented two series of energetic compounds, one with high heat of formation due to the N-4 linkage, and the other with low mechanical sensitivity due to their planar structures. Through strong pi-pi stacking and extensive hydrogen-bonding interactions between molecules, the properties of mechanical sensitivity and thermal stability were improved.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Shijie Li, Ruijun Gou, Chaoyang Zhang
Summary: This study extracts typical n-pi stacked energetic crystals from the CSD and categorizes them into three forms. The n-pi stacking in energetic crystals exhibits a weak electrostatic attraction, weaker than intermolecular HB and pi-pi stacking. The n-pi stacking exhibits a mode of T-shape and can hardly occur alone for planar molecules with strong HB acceptors and donors.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Prakash Panwaria, Aloke Das
Summary: This article presents a perspective on the recent understanding of weak n -> pi* interactions, which have been found to profoundly influence the stabilization of various biological molecules and drugs. The functional properties of this interaction are still underestimated, but recent studies have shown its potential in synthetic chemistry, catalysis, and molecular recognition. However, the identification and quantification of this interaction remain challenging due to its weak nature and the presence of other concurrent interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Organic
Chaowei Yin, Hanwei Lu, Hebo Ye, Zelin Feng, Hanxun Zou, Meilan Zhang, Lei You
Summary: This study presents double n -> nr* interactions between one common electron donor of the carbonyl oxygen and two individual acceptor aldehyde/imine units. The orientation and energetic dependence of orbital interactions were regulated by the size of cyclic urea scaffolds, the bulkiness of aldehydes/imines, and the flexibility of imine macrocycles, as revealed by experimental and computational evidence.
Article
Chemistry, Multidisciplinary
Jugal Kishore Rai Deka, Debashree Borah, Paramesh Das, Biswajit Sahariah, Pratap Vishnoi, Bani Kanta Sarma
Summary: Carbonyl-carbonyl (COMIDLINE HORIZONTAL ELLIPSISCO) n -> pi* interaction often coexists with a hydrogen bond or another n -> pi* interaction. In this study, a set of proline-diacylhydrazine molecules were investigated, and it was found that the increase in the strength of the n(N) -> pi*(Ar) interaction on the DAH side strengthened the n -> pi* interaction on the Pro side. This research provides a simple C-terminal modification strategy to stabilize the trans-Pro geometry, which is important for stabilizing PPII helices and collagen triple helices.
CHEMICAL COMMUNICATIONS
(2023)
Article
Engineering, Environmental
Yizhen Cheng, Binyuan Wang, Jimin Shen, Pengwei Yan, Jing Kang, Weiqiang Wang, Lanbo Bi, Xinwei Zhu, Yabin Li, Shuyu Wang, Linlu Shen, Zhonglin Chen
Summary: Novel nitrogen-doped cellulose biochar with large adsorption capacity for atrazine was synthesized through one-pot method. It has excellent adsorption efficiency and recycling efficiency, making it a promising candidate for practical applications.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Physical
Prakash Panwaria, Aloke Das
Summary: In this study, we investigated the intermolecular N•••C=Oπ* interactions in the complexes formed between p-substituted pyridines (p-R-Py) and formaldehyde (HCHO), formyl chloride (HCOCl), and acetaldehyde (CH3CHO) using quantum chemistry calculations. We found that the strength of these interactions can be modulated by varying the electronic substituents at the donor and acceptor sites in the complexes. The modulation of this interaction due to the electronic substitutions at the n•••C=O donor and acceptor sites in the complexes was monitored by investigating relevant geometric parameters, binding energies, C=O frequency redshift, NBO energies, and electron density. Energy decomposition analysis revealed that the electrostatic interaction dominates the binding energies of these complexes, while the charge transfer interaction also has a significant contribution.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Biology
Klaus Bonazza, Roxana E. Iacob, Nathan E. Hudson, Jing Li, Chafen Lu, John R. Engen, Timothy A. Springer
Summary: This study investigates the regulatory role of N-linker and C-linker in the binding of A1 to GPIb alpha. The results show that the N-linker decreases the affinity of A1 for GPIb alpha, with a stronger contribution from its O-glycan moiety. Additionally, the N-linker regulates the hydrogen deuterium exchange, thermal stability, and urea-induced unfolding of A1. In contrast, the C-linker has no significant effect on the affinity of A1 for GPIb alpha.
Article
Mathematics, Applied
Sean McCurdy, Raghavendra Venkatraman
Summary: The study demonstrates a quantitative stability result for the Heisenberg-Pauli-Weyl inequality, leading to first and second order correction terms in the inequality.
NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS
(2021)
Article
Chemistry, Physical
Bo Liu, Xiaobin Hao, Teng Zhai, Shuo Sun, Hongshen Zhang, Payam Ahmadian Koudakan, Cong Wei, Gongming Wang, Hui Xia
Summary: Coupling hydroquinone molecules with carbon through enhanced pi-pi interaction on the surface of porous carbon fibers significantly improves the charge storage performance of electrochemical capacitors. The designed hydroquinone-carbon composites demonstrate the highest areal capacitance among reported organic redox moiety/carbon systems, by regulating the interfacial charge tunneling behavior.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Applied
Qimeng Yao, Jiaqi Ma, Xuemin Chen, Guanghua Zhao, Jiachen Zang
Summary: The pigment astaxanthin, a carotenoid, is widely used in various industries. However, its low stability and poor water solubility can be overcome by binding it to proteins, which improves stability and bioavailability. This review summarizes multiple examples of protein-astaxanthin interactions, providing insights for carotenoid stabilization and color regulation.
Article
Chemistry, Multidisciplinary
Sujay Kumar Nandi, Raju Sarkar, Akhilesh Jaiswar, Susmita Roy, Debasish Haldar
Summary: Hybrid tripeptides with specific structures can form C-H center dot center dot center dot pi stabilized hairpin structures, and different alpha-amino acids have a minor influence on this interaction.
Article
Materials Science, Multidisciplinary
Xibao Li, Qiuning Luo, Lu Han, Fang Deng, Ya Yang, Fan Dong
Summary: Constructing a heterojunction between semiconductors with matched energy band structure is an effective method to obtain excellent photocatalysts. In this study, nitrogen-doped carbon dots (N-CDs) were self-assembled on the surface of sulfur-doped carbon nitride (S-C3N4) semiconductor through pi-pi conjugate interaction using a simple solvent method. The resulting S-scheme heterojunction N CDS/S-C3N4 hybrid exhibited significantly improved photocatalytic degradation and hydrogen evolution performance under simulated sunlight irradiation.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Yu Tang, Rebecca L. Grange, Oliver D. Engl, Scott J. Miller
Summary: This article reports a simple and efficient chemoselective acylation method for nucleosides and nucleotides, which allows for the synthesis of O-acylated or N-acylated products with excellent chemoselectivity using mild reaction conditions.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Organic
Sooyun Choi, Melody C. Guo, Gavin M. Coombs, Scott J. Miller
Summary: An atroposelective synthesis method for N-aryl 1,2,4-triazoles was developed. By utilizing a chiral phosphoric acid catalyst, a cyclodehydration reaction achieved asymmetric induction, resulting in atropisomeric N-aryl 1,2,4-triazoles with up to 91:9 enantiomeric ratio. Further crystallization of the isolated heterocycle enhanced the atropisomeric ratio of several analogs to 99:1 or higher. Additionally, a divergent and substrate-dependent reaction pathway leading to a different heterocyclic product was revealed.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Editorial Material
Chemistry, Multidisciplinary
Marisa C. Kozlowski, Scott J. Miller, Stephane Perreault
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Editorial Material
Chemistry, Inorganic & Nuclear
Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, PrashantV. Kamat, Marisa Kozlowski, Geraldine Masson, Scott J. Miller
INORGANIC CHEMISTRY
(2023)
Editorial Material
Chemistry, Organic
Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant V. Kamat, Marisa Kozlowski, Geraldine Masson, Scott J. Miller
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Zoe L. Watson, Isaac J. Knudson, Fred R. Ward, Scott J. Miller, Jamie H. D. Cate, Alanna Schepartz, Ara M. Abramyan
Summary: As genetic code expansion progresses, it is still a challenge to determine the substrates the ribosome can accommodate. This study provides insights into how the E. coli ribosome incorporates non-?-a-amino acids, using high-resolution cryogenic electron microscopy and metadynamics simulations. The findings suggest that reactive monomers prefer a specific conformational space for efficient bonding, which could facilitate the synthesis of non-peptide heterooligomers.
Editorial Material
Chemistry, Organic
Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant V. Kamat, Marisa Kozlowski, Geraldine Masson, Scott J. Miller
Article
Multidisciplinary Sciences
Jonas Rein, Soren D. Rozema, Olivia C. Langner, Samson B. Zacate, Melissa A. Hardy, Juno C. Siu, Brandon Q. Mercado, Matthew S. Sigman, Scott J. Miller, Song Lin
Summary: We have developed a catalytic enantioselective method for the oxidative desymmetrization of meso-diols. This method is generally applicable to a broad range of substrates and involves the optimization of a nontraditional catalyst through screening a panel of substrates. By rational modulation of a peptide sequence in the catalyst, a general catalyst with high selectivity and turnover was obtained.
Editorial Material
Chemistry, Physical
Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant Kamat, Marisa Kozlowski, Geraldine Masson, Scott J. Miller
Editorial Material
Chemistry, Physical
Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant V. Kamat, Marisa Kozlowski, Geraldine Masson
ACS ENERGY LETTERS
(2023)
Editorial Material
Chemistry, Analytical
Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant V. Kamat, Marisa Kozlowski, Geraldine Masson, Scott J. Miller
ACS MEASUREMENT SCIENCE AU
(2023)
Editorial Material
Chemistry, Multidisciplinary
Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant V. Kamat, Marisa Kozlowski, Geraldine Masson, Scott J. Miller
ACS ORGANIC & INORGANIC AU
(2023)
Article
Chemistry, Organic
Susannah E. Huth, Elizabeth A. Stone, Simone Crotti, Scott J. Miller
Summary: During the study of peptide-catalyzed N-oxidations of pyridines, we observed unexpectedly low barriers to atropisomerization under the reaction conditions. Mechanistic studies revealed a hydrogen bond-assisted racemization mechanism inherent to both the starting materials and products. Additionally, a protonation-dependent barrier to rotation was identified for the starting materials alone. Despite this, several substrates could undergo atroposelective N-oxidations via kinetic resolution, with some achieving high enantiomeric ratios (>99:1) after recrystallization.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Benjamin G. Hejna, Jacob M. Ganley, Huiling Shao, Haowen Tian, Jonathan D. Ellefsen, Nicholas J. Fastuca, Kendall N. Houk, Scott J. Miller, Robert R. Knowles
Summary: We present a highly enantioselective radical-based hydroamination of enol esters with sulfonamides using an Ir photocatalyst, Bronsted base, and tetrapeptide thiol. The reaction produces 23 protected β-amino-alcohol products with selectivities up to 97:3 er. Experimental and computational studies reveal that hydrogen bonding, π-π stacking, and London dispersion interactions play important roles in substrate recognition and enantioinduction.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Jongdoo Lim, Melody Guo, Sooyun Choi, Scott J. Miller, Eric V. Anslyn
Summary: Atropisomeric scaffolds are commonly found in pharmaceuticals and their handedness is crucial for their efficacy and safety. To keep up with the fast workflow of high-throughput screening for drug discovery, a rapid enantiomeric excess (ee) analysis method based on circular dichroism (CD) was developed for N-C axially chiral triazole derivatives. The CD assay showed accurate and efficient ee determination with minimal errors.