Results 21 to 30 of about 4,190 (143)

A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E Crystallographic Communications, 2022
A new pseudopolymorph of berberine, 9,10-dimethoxy-5,6-dihydro-2H-7λ5-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ylium chloride methanol monosolvate, C20H18NO4 +·Cl−·CH3OH, was obtained during co-crystallization of berberine chloride with malonic acid from methanol.
Tatiana Kornilova, Viktor Glebov, Raúl Castañeda, Tatiana V. Timofeeva   +3 more
openaire   +3 more sources

Predicting and Rationalizing Piezoelectricity in Racemic Bioorganic Molecular Crystals

Angewandte Chemie, EarlyView.
Racemic molecular crystals, composed of equal mixtures of chiral enantiomeric components, are predicted to exhibit significant piezoelectric responses and favourable mechanical flexibility. This study identifies organic and bioorganic racemates as promising candidates for sustainable, lead‐free materials, enabling next‐generation applications in energy
Shubham Vishnoi, Sarah Guerin
wiley   +2 more sources

A Borane Sandwich Analogue of Ferrocene

Angewandte Chemie, EarlyView.
The first ferrocene analogue with two boron‐based ligands is identified through a global exploration of the FeB10H20 potential energy surface. The η5,η5‐Fe(B5H10)2 complex emerges as the global minimum, showing that metal coordination inverts borane stability and enables aromatic boron rings inaccessible in isolation.
Viviana Roman‐Ventura, Luis Quispe‐Corimayhua, Dumer S. Sacanamboy, Diego Inostroza, Luis Leyva‐Parra, Dayán Páez, Kelling J. Donald, Gabriel Merino, William Tiznado   +8 more
wiley   +2 more sources

Mitochondria‐Targeting Moieties Based on N‐Tethered Pyridinium Cations

Angewandte Chemie, EarlyView.
Pyridinium cations were benchmarked as mitochondria‐targeting moieties in a panel of N‐tethered fluorescent‐, bioactive‐, and inert‐cargo conjugates. 3,5‐Diphenylpyridinium (DPPy+) is a competent triphenylphosphonium (TPP+) surrogate, combining high mitochondria‐targeting efficiency with lower intrinsic effects on mitochondrial function.
Ivan Džajić, Natalija Trunkelj, Jernej Repas, Maša Kandušer, Lara Smrdel, Stane Pajk, Lovro Žiberna, Irena Mlinarič‐Raščan, Bostjan Markelc, Tim Bozic, Masa Omerzel, Tanja Jesenko, Maja Cemazar, Katja Kološa, Bojana Žegura, Miha Virant, Matic Lozinšek, Hai M. Nguyen, Joshua A. Nasburg, Heike Wulff, Maxime Gueguinou, Valerije Vrček, Veronica Carpanese, Ildiko Szabo, Luis A. Pardo, Tihomir Tomašič, Lucija Peterlin Mašič, Andrej Emanuel Cotman   +27 more
wiley   +2 more sources

Gold(III) Semiquinone Complexes: Synthesis, Structure, and Application in Photocatalysis

Angewandte Chemie, EarlyView.
Au(III) catecholate complexes engage into electron donor acceptor (EDA) interactions with aryldiazonium salts, enabling single‐electron transfer under green light irradiation. Ligand‐centered one‐electron oxidation to stable semi‐quinone complexes provides a new platform for standalone Au(III) photoredox catalysis, as substantiated by the C–H arylation
Miguel A. Gonzálvez, Félix Léon, Vlad Martin‐Diaconescu, Baptiste Martin, Sonia Mallet‐Ladeira, Juan José Gamboa‐Carballo, Karinne Miqueu, György Szalóki, Didier Bourissou   +8 more
wiley   +2 more sources

Isosteric Substitution Enables Rational Design of Two‐Dimensional Energetic Crystals

Advanced Science, EarlyView.
Isosteric substitution transforms a classical nitro–amine motif into two‐dimensional aminofurazans with performance beyond TATB. ABSTRACT Two‐dimensional (2D) energetic crystals dissipate mechanical insult via interlayer slip, yet their molecular design space remains narrow.
Linyuan Wen, Wentong Tu, Tao Yu, Chao Chen, Zhixiang Zhang, Zhixiang Xie, Yingzhe Liu   +6 more
wiley   +1 more source

Glycine‐Induced Unique Crystal Packing of Octacyanidetungstates With Strong Intermolecular Antiferromagnetic Interaction, Near‐Infrared Emission, and Second Harmonic Generation

Angewandte Chemie, EarlyView.
Glycine molecules induce a unique crystal packing into a supramolecular one‐dimensional columnar structure of octacyanidotungstates, which exhibits exceptionally strong antiferromagnetic superexchange interactions of J = −42.41(2) K between adjacent octacyanidotungstate units.
Tatsuya Konishi, Koji Nakabayashi, Kunal Kumar, Takeshi Suzuki, Kozo Okazaki, Masataka Kobayashi, Hidefumi Akiyama, Kouji Chiba, Shin‐ichi Ohkoshi   +8 more
wiley   +2 more sources

A Computational Strategy for Identifying Self‐Assembling Food‐Derived Molecules for Antiparasitic Nanotherapy

Advanced Science, EarlyView.
An integrated computational screening strategy identified ursolic acid (UA) and 18β‐glycyrrhetinic acid (18βGA) as a self‐assembling food‐derived molecular pair. The resulting carrier‐free nanoparticles (UA‐18βGA) showed synergistic antiparasitic activity, reduced combined toxicity, and host‐protective anti‐inflammatory effects in zebrafish and murine ...
Shenye Qu, Ting Wang, Jietao Liu, Jiacheng Qin, Bin Yang, Yihang Liu, Pengfei Li, Gaoxue Wang, Fei Ling   +8 more
wiley   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)

Acta Crystallographica Section E Crystallographic Communications, 2023
The reaction of 8-aminoquinoline, zinc chloride and hydrochloric acid in ethanol yielded the title salt, (C9H10N2)[ZnCl4], which consists of a planar 8-azaniumylquinolinium dication and a tetrahedral tetrachlorozincate dianion. The 8-aminoquinoline moiety is protonated at both the amino and the ring N atoms.
Gulnora A. Umirova, Khayit Kh. Turaev, Bekmurod Kh. Alimnazarov, Sherzod A. Kasimov, Abdulakhat T. Djalilov, Bakhtiyar T. Ibragimov, Jamshid M. Ashurov   +6 more
openaire   +3 more sources