Results 51 to 60 of about 9,534 (222)

Crystal structure and Hirshfeld surface analysis of an etoxazole metabolite designated R4. [PDF]

Acta Crystallogr E Crystallogr Commun
A metabolite of the insecticide/acaricide etoxazole, designated R4 {systematic name N-[1-(4-tert-butyl-2-ethoxyphenyl)-2-hydroxyethyl]-2,6-difluorobenzamide, C21H25F2NO3}, is presented. The molecular structure has a central N-(2-hydroxyethyl)formamide group flanked by 4-tert-butyl-2-ethoxyphenyl and 2,6-difluorophenyl-substituted rings.
Sowbhagya C, Mohan Kumar TM, Bhavya P, Yathirajan HS, Parkin S.   +4 more
europepmc   +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

Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C13H16N4S (DAMP-DMB), was synthesized through the reaction of 2,4-dimethylbenzyl chloride with diaminopyrimidine-thiol. Single-crystal X-ray diffraction analysis confirmed that the compound crystallizes in the monoclinic crystal ...
Gulrukh Salieva, Tursunali Kholikov, Rasul Ya Okmanov, Alimjon Matchanov, Khamid U Khodjaniyazov, Shakhnoza Kadirova, Batirbay Torambetov   +6 more
doaj   +1 more source

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone [PDF]

Journal of Chemical Research, 2019
The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface ...
Rumyana Yankova, Milen Dimov, Krasimira Dobreva, Albena Stoyanova   +3 more
openaire   +1 more source

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

Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-3-methyl-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-pyrazole [PDF]

, 2022
Bu çalışmanın amacı, 1-(4-klorofenil)-3-metil-5-{4-[(2-metilfenil)metoksi]fenil}-1H-pirazol bileşiğinin X- ışınları tek kristal kırınım yöntemi ile kristal yapısının ve Hirshfeld yüzey analizinin araştırılmasıdır.
Mehmet AKKURT, Erden BANOĞLU, Akkurt, Mehmet, AYDIN, Abdullah, Sumeyye TURANLI, Nefise ÖZÇELİK, Turanlı, Sümeyye, Sumeyye Turanlı, Abdullah AYDIN, Banoğlu, Erden, Özçelik, Nefise, Abdullah Aydın, TURANLI, Sumeyye, Aydın, Abdullah   +13 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of 2-aminopyridinium hydrogen phthalate [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
Aminopyridine and phthalic acid are well known synthons for supramolecular architectures for the synthesis of new materials for optical applications. The 2-aminopyridinium hydrogen phthalate title salt, C5H7N2 +·C8H5O4 −, crystallizes in the non-centrosymmetric space group P21.
V. Siva, M. Suresh, S. Athimoolam, S. Asath Bahadur   +3 more
openaire   +3 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