Article
Biochemistry & Molecular Biology
Steven van Terwingen, Ruimin Wang, Ulli Englert
Summary: The ditopic molecule HacacMePz combines two different Lewis basic sites and forms a crystalline adduct with TFDIB, showing additional short contacts.
Article
Chemistry, Physical
Jindrich Fanfrlik, Jiri Brynda, Michael Kugler, Martin Lepsik, Klara Pospisilova, Josef Holub, Drahomir Hnyk, Jan Nekvinda, Bohumir Gruner, Pavlina Rezacova
Summary: This paper provides the first example of B-H...pi hydrogen bonding in a protein-ligand complex through high-resolution X-ray crystallography and quantum-chemical calculations. The study demonstrates that the B-H...pi interaction is stabilized by dispersion, followed by electrostatics. It also shows that the similar C-H...pi interaction is twice as strong, with a slightly smaller contribution of dispersion and a slightly higher contribution of electrostatics. Such insights will facilitate the rational design of future protein ligands, controlling these types of non-covalent interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Jesmita Dhar, Pinak Chakrabarti
Summary: Short-range interactions, involving N-H...N hydrogen bonds and O...C=O interactions, stabilize the native protein structure. These interactions occur mostly in the irregular regions of protein structures and play a crucial role in protein folding.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2022)
Article
Chemistry, Multidisciplinary
Tanmoy Basak, Antonio Frontera, Shouvik Chattopadhyay
Summary: The hydrogen bonding interactions and halogen bonding interactions in two mononuclear iron(III) complexes have been studied and analyzed using DFT and QTAIM calculations.
Article
Chemistry, Multidisciplinary
Rakesh Puttreddy, J. Mikko Rautiainen, Shilin Yu, Kari Rissanen
Summary: The N-X...O--N+ halogen-bonded systems formed by pyridine N-oxides (PyNOs) as halogen-bond acceptors and N-halosuccinimides, N-halophthalimides, and N-halosaccharins as donors are studied. A simple electrostatic model for predicting XB energies using only the properties of halogen donors and oxygen acceptors is developed. Data from in silico bond energies and single-crystal X-ray structures correlate, but data from solution do not.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Ana Amic, Denisa Mastil'ak Cagardova
Summary: This study theoretically examined the inactivation potency of quercetin and flavonoid catecholic metabolites 1-5 on HOO center dot, CH3OO center dot, and O-2(center dot-) under physiological conditions. The results showed that the catecholic moiety of quercetin and metabolites 1-5 played a crucial role in scavenging HOO center dot and CH3OO center dot. Metabolites 1 and 5 were identified as the most potent scavengers of HOO center dot and CH3OO center dot, respectively. Quercetin exhibited higher potency in inactivating HOO center dot and CH3OO center dot via single electron transfer. The SET reaction from the 3-O-phenoxide anion of quercetin represented the most contributing reaction path. Furthermore, all polyphenolic compounds studied showed potency in inactivating O-2(center dot-) through a concerted two-proton-coupled electron transfer mechanism. These findings suggest that metabolites with high radical scavenging potency and enhanced bioavailability may contribute to the health-promoting effects attributed to parent molecules.
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
Nandalal Mahapatra, Swaroop Chandra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan
Summary: The geometric structures of nitromethane-carbonyl dimers were comprehensively investigated using formaldehyde, acetaldehyde, and acetone as model Lewis bases. It was found that pnicogen bonding, along with hydrogen and tetrel bonding, played a stabilizing role in these dimers. Infrared spectroscopy, ab initio, and DFT computations were used to establish the structures of the isolated dimers formed at low temperatures. Quantum Theory of Atoms In Molecules (QTAIM), Natural Bond Orbital (NBO), Electrostatic Potential (ESP) mapping, and Non-Covalent Interaction (NCI) analyses confirmed the existence of C H center dot center dot center dot O hydrogen bonding, O=N center dot center dot center dot O, O=N center dot center dot center dot p pnicogen bonding, and O=C center dot center dot center dot O tetrel bonding. The effect of methyl substitution on formaldehyde was found to significantly influence the geometries of nitromethane-acetaldehyde and nitromethane-acetone heterodimers. The impact of steric effect on pnicogen and tetrel bonding in these nitromethane-carbonyl dimer systems was explored.
Article
Chemistry, Multidisciplinary
Ying-Xiang Wu, Qi Liu, Qiang Zhang, Zhiwen Ye, Ying He
Summary: This study reports an asymmetric allylic substitution-isomerization (AASI) method for the synthesis of axially chiral vinylindoles bearing N-indole-C-vinyl axes, with excellent yields and enantioselectivities. These compounds exhibit configurational stability enabled by intramolecular pi (center dot center dot center dot) pi stacking interactions.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Chemistry, Physical
Mwadham M. Kabandaa, Indra Bahadur
Summary: In this theoretical study, the preferred geometry arrangement of the cation/anion units in the [EMIM][DCA] ionic liquid and its interaction with a water co-solvent molecule were investigated for the first time. DFT and MP2 methods were used for comparison. The results showed that the cation/anion units in the ionic liquid are mainly stabilized by a combination of hydrogen bonding and dispersion interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Svena Yu, Ning Zhang, Matthew Garayt, Kate Leslie, Chongyin Yang, J. R. Dahn
Summary: Surface coatings can improve the performance of cathodes in lithium-ion batteries by forming a passivation film. In this study, a facile dry coating technique was combined with a solid-state synthesis method to create a cobalt-free cathode material with enhanced electrochemical performance.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Rongda Ye, Jun Wang, Yanna Li, Wanchun Sun, Qizhang Huang, Sheng Gong, Xugang Shu
Summary: A series of eutectic hydrated salts were prepared by mixing Na2HPO4•12H2O and K2HPO4•3H2O, and it was found that adding appropriate deionized water improved their thermal properties; using SiO2 as support, the maximum content of eutectic hydrated salts in composite PCM reached 70%; the addition of nucleating agent in composite PCM reduced supercooling and enhanced material stability.
Article
Chemistry, Multidisciplinary
Saravanan Raju, Harkesh B. Singh, Sangit Kumar, Ray J. Butcher
Summary: A new tellurium and mercury containing macrocycle was synthesized via (2+2) condensation reaction and exhibited an unsymmetrical figure-of-eight conformation in the crystal structure. The resulting silver complexes showed intramolecular Hg...Ag and Te...Ag interactions as well as intermolecular Hg...Hg interactions, forming an extended 1D molecular chain in a non-linear manner. Solution studies using Hg-199 and Te-125 NMR spectroscopy, absorption, and emission spectroscopy further investigated the behavior of Hg...Ag and Te...Ag interactions. DFT calculations, AIM analysis, NCI, and NBO analysis supported the experimental findings and revealed the stronger intermolecular Hg...Hg interaction compared to the intramolecular Hg...Ag interactions.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Thermodynamics
Rongchun Li, Jipeng Luo, Huimin Yan, Hui Zheng, Rongmin Wei, Min Yang, Xiangling Gu, Zhicheng Tan, Quan Shi
Summary: In this study, two metal-organic coordination compounds were designed and synthesized, and their magnetic susceptibilities and heat capacities were measured, revealing anti-ferromagnetic interaction and Schottky effect in the compounds. The obtained thermodynamic properties provide a significant basis for further investigating the functional properties of these compounds.
THERMOCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Idia Msaadi, Ali Rayes, Monica Benito, Noureddine Issaoui, Elies Molins, Brahim Ayed
Summary: Two novel organic-inorganic decavanadate materials with protonated amines were prepared and characterized by X-Ray diffraction, thermogravimetric analysis and IR spectroscopy. The crystal packing of both compounds is governed by non-covalent intermolecular forces, with important contributions from O-H and H-H bonds. The photoluminescence properties and UV-Vis absorption spectra indicate that both compounds exhibit blue and green emissions upon violet light irradiation.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Ana Rita N. S. Royappa, Maxime Ayer, Alessandro Fracassi, Marc-Olivier Ebert, Safwan Aroua, Yoko Yamakoshi
HELVETICA CHIMICA ACTA
(2017)
Article
Biochemistry & Molecular Biology
Yang Shen, Samy Boulos, Eric Sumrall, Benjamin Gerber, Alicia Julian-Rodero, Marcel R. Eugster, Lars Fieseler, Laura Nystrom, Marc-Olivier Ebert, Martin J. Loessner
JOURNAL OF BIOLOGICAL CHEMISTRY
(2017)
Article
Nutrition & Dietetics
Helen L. Parker, Dian Liu, Jelena Curcic, Marc-Olivier Ebert, Werner Schwizer, Michael Fried, Andreas Steingoetter
JOURNAL OF NUTRITION
(2017)
Article
Chemistry, Multidisciplinary
Yann Trolez, Aaron D. Finke, Fabio Silvestri, Filippo Monti, Barbara Ventura, Corinne Boudon, Jean-Paul Gisselbrecht, W. Bernd Schweizer, Jean-Pierre Sauvage, Nicola Armaroli, Francois Diederich
CHEMISTRY-A EUROPEAN JOURNAL
(2018)
Article
Chemistry, Multidisciplinary
Marcel Grogg, Donald Hilvert, Marc-Olivier Ebert, Albert K. Beck, Dieter Seebach, Felix Kurth, Petra S. Dittrich, Christof Sparr, Sergio Wittlin, Matthias Rottmann, Pascal Maser
HELVETICA CHIMICA ACTA
(2018)
Article
Chemistry, Multidisciplinary
Carla Rigling, Jessica K. Kisunzu, Joerg Duschmale, Daniel Haeussinger, Markus Wiesner, Marc-Olivier Ebert, Helma Wennemers
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Organic
Safwan Aroua, Andrew N. Lowell, Ankita Ray, Nils Trapp, W. Bernd Schweizer, Marc-Olivier Ebert, Yoko Yamakoshi
Article
Chemistry, Multidisciplinary
Safwan Aroua, Ankita Ray, Marc-Olivier Ebert, Yoko Yamakoshi
HELVETICA CHIMICA ACTA
(2019)
Article
Multidisciplinary Sciences
Yang Li, Michael Kreuzer, Quentin Clayssen, Marc-Olivier Ebert, Hans-Joachim Ruscheweyh, Shinichi Sunagawa, Carmen Kunz, Graeme Attwood, Sergej Amelchanka, Melissa Terranova
Summary: The study demonstrates that choline supplementation can effectively reduce methane emissions from ruminants, offering a new approach for methane mitigation. Choline promotes the capability of bacteria to utilize alternative hydrogen sinks, resulting in a decline of hydrogen as a substrate for methane formation. However, choline supplementation also leads to excessive production of ammonia, affecting feed efficiency and animal performance.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Philip Boehm, Patrick Mueller, Patrick Finkelstein, Miguel A. Rivero-Crespo, Marc-Olivier Ebert, Nils Trapp, Bill Morandi
Summary: Functional group metathesis is an emerging field in organic chemistry with promising synthetic applications. This study provides a detailed mechanistic understanding of the nickel-catalyzed functional group metathesis reaction between aryl methyl sulfides and aryl nitriles, combining experimental and computational results. The findings support an alternative mechanism involving a key transmetalation step and offer insights for improving the catalytic protocol.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Tomas Fiala, Emilia P. Barros, Marc-Olivier Ebert, Enrico Ruijsenaars, Sereina Riniker, Helma Wennemers
Summary: This study reveals the significant impact of terminal residues on the stability of collagen model peptides (CMPs). By combining various experimental and simulation techniques, the researchers demonstrate how peptide termini preorganize into a polyproline-II helical structure and affect the stability of triple helices. These findings have important implications for designing peptide mimics of structural proteins and provide a straightforward method to tune the stability of CMPs for various applications.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Thomas Stadelmann, Chantal Balmer, Sereina Riniker, Marc-Olivier Ebert
Summary: The H-1 and C-13 chemical shifts of 35 small, rigid molecules were measured in chloroform and tetrachloromethane solutions. The change in solvent mainly affected the carbon shifts of polar functional groups. However, DFT calculations in implicit solvent could not accurately reproduce this difference due to specific interactions with CDCl3. The new dataset provides an accurate basis for validating and calibrating shift calculations, particularly with improved solvent models.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Organic
Thomas Stadelmann, Govindan Subramanian, Sanjay Menon, Chad E. Townsend, R. Scott Lokey, Marc-Olivier Ebert, Sereina Riniker
ORGANIC & BIOMOLECULAR CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Elena Cosimi, Nils Trapp, Marc-Olivier Ebert, Helma Wennemers
CHEMICAL COMMUNICATIONS
(2019)
Article
Chemistry, Multidisciplinary
Maic Fredersdorf, Michael Kurz, Armin Bauer, Marc-Olivier Ebert, Carla Rigling, Laurie Lannes, Christina Marie Thiele
CHEMISTRY-A EUROPEAN JOURNAL
(2017)
Review
Chemistry, Multidisciplinary
Dan He, Yawen Li, Fuwen Zhao, Yuze Lin
Summary: High trap density in organic solar cells leads to localized charge carriers and reduced carrier lifetime, limiting device efficiency. This feature article summarizes the recent advances of trap suppression by material design and device engineering.
CHEMICAL COMMUNICATIONS
(2024)
Review
Chemistry, Multidisciplinary
Olivier Monfort, Arshitha Madhusudhan, Martin Motola
Summary: This article presents the advantages of coupling photocatalysis and Fenton-based processes for environmental remediation and discusses their synergy. It critically examines the simultaneous triggering of these two processes and provides insights into research approaches. The study aims to enhance understanding of this complex process and highlight the potential integration of new catalysts in current wastewater treatment technology.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Manideepa Dhar, Chittaranjan Mishra, Avijit Das, Uttam Manna
Summary: An approach of 'polymerization of monomers in its aggregated form' has been introduced to tailor the water wettability of fibrous and porous substrates, achieving hydrophobicity to superhydrophobicity transition, as well as patterned wettability. This facile chemical method provides a durable coating with adjustable and patterned wettability for various potential applications.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Saswat Ranjan Bhoi, Chhanda Debnath, Shikha Gandhi
Summary: In this article, a novel catalytic reaction using Pd(0) and Bronsted acid is reported for the synthesis of biologically important imidazolidinone-fused N-heterocycles through redox-neutral intramolecular N-allylation of indoles and pyrroles with alkynes. This atom-economical method is applicable to a wide range of substrates and eliminates the need for leaving groups or oxidizing agents commonly used in traditional allylation reactions.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Longkun Chen, Mingshuai Zhang, Meichen Liu, Zhuoyuan Liu, Yuetong Qiu, Zhilai Zhang, Fuchao Yu, Jiuzhong Huang
Summary: In this study, an efficient Rh(III)-catalyzed selective mono- and dual-C-H bond functionalization/cyclization with iodonium ylide as the sole coupling partner was demonstrated. Fused benzodiazepine skeletons were obtained in excellent yields, providing an improved approach to dual C-H unsymmetrical functionalization.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Alice Kennett, Sven Epple, Gabriella van der Valk, Irene Georgiou, Evelyne Gout, Romain R. Vives, Angela J. Russell
Summary: This study presents the design and synthesis of sulfated disaccharide inhibitors based on IdoA(2S)-GlcNS(6S), which showed potent inhibition of Sulf-2. The results suggest that IdoA(2S)-GlcNS(6S) is the shortest fragment size required for effective inhibition of Sulfs, and a trisulfated disaccharide is identified as the minimal fragment size of heparan sulfate for effective endosulfatase inhibition.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Mauro Garbini, Andrea Brunetti, Riccardo Pedrazzani, Magda Monari, Massimo Marcaccio, Giulio Bertuzzi, Marco Bandini
Summary: The self-adaptability of galvanostatic electrolysis was found to be helpful in a multistage chemo- and diastereoselective electrochemically promoted cyclodimerization of chalcones. Through a series of reductive events, densely functionalized cyclopentanes with five contiguous stereocenters were obtained (25 examples, yields up to 95%, dr values up to >20:1). Further experimental and electrochemical investigations indicated the crucial role of dynamic kinetic resolution of the aldol intermediate in the reaction mechanism.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Dhananjay S. Nipate, Neha Meena, Prakash N. Swami, Krishnan Rangan, Anil Kumar
Summary: In this study, the synthesis of functionalized benzo[a]phenazines and indazolo[2,3-a]quinolines was achieved through Rh(III)-catalyzed oxidative annulation of 2-arylquinoxalines and 2-aryl-2H-indazoles with allyl alcohols. The method showed a wide substrate scope, excellent functional group tolerance, good to high yields of annulated products, and the capability for scaled-up synthesis. A tentative mechanism of the annulation reaction was proposed based on a preliminary mechanistic investigation.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Ruonan Zhang, Abudukadi Tudi, Xia Yang, Xuping Wang, Zhihua Yang, Shujuan Han, Shilie Pan
Summary: A new lead tellurium borate material with a unique fundamental building block [B4O10] was synthesized and found to exhibit high birefringence. The structure-property relationship was discussed using first-principles calculations.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Amresh Kumar Singh, Baishali Thakurta, Anupam Giri, Monalisa Pal
Summary: This study introduces three key concepts for the quick synthesis of large-scale high-quality 2D materials films and their utilization in device fabrication.
CHEMICAL COMMUNICATIONS
(2024)
Article
Chemistry, Multidisciplinary
Reina Hagiwara, Shun Nishimura, Kosuke Okeyoshi
Summary: A copolymer-conjugated nanocatalytic system has been developed to improve electron transfer and enhance photoinduced H2 generation.
CHEMICAL COMMUNICATIONS
(2024)
