Results 81 to 90 of about 56,095 (275)

B3LYP study of 3-hydroxynaphthalene-2-carboxanilide para-derivatives

Acta Chimica Slovenica, 2018
A systematic DFT investigation of 3-hydroxy-N-phenylnaphthalene-2-carboxamide and its sixteen para-derivatives is presented. The structural analysis showed that the energetically preferred conformation of all derivatives is practically planar and it is ...
Martin Michalík, Peter Poliak, Vladimír Lukeš   +2 more
doaj   +1 more source

Self‐Nitriding Nanostructured Transition Metal Nitrides in Architected‐Carbon Matrices: Unveiling Mechanisms and Advancing Performance in Lithium‐Sulfur Pouch Cells

Advanced Science, EarlyView.
Imidazolium PIL nanoparticles, as an N‐rich template and morphology director, enable a colloidal self‐nitriding route to TMNs (VN, Mo2N) within controlled solid/hollow carbon architectures. As sulfur hosts/additives, TMNs accelerate Li–S redox kinetics and support high‐loading cathodes.
Yael Rodriguez Ayllon, Liqiang Lu, Dongjiu Xie, Xuefeng Pan, Teodor Jianu, Fangmu Qu, Sijia Cao, Yu Zhang, Roberto Félix, Marcus Bär, Nadezda V. Tarakina, Johannes Schmidt, Qingping Wu, Jiayin Yuan, Yan Lu   +14 more
wiley   +1 more source

Linear free energy relationships in theoretical NMR ¹³С spectra of sin-[(1-R-η³ -C₃H₄)Pd(Me₂C=O)₂]⁺ complexes

Тонкие химические технологии, 2010
Both theoretical values of NMR 13С chemical shifts and frontier orbital energies (DFT method) for syn-[(1-R-η3-C3H4)Pd(Me2C=O)2]+ follow one- and two-parameter linear regressions which involve σ+ and σ- constants, as well as Swain-Lupton parameters R+, R-
M. H. Elhussien, E. M. Evstigneeva, V. R. Flid   +2 more
doaj  

Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation

Beilstein Journal of Organic Chemistry
A one-pot three-component synthesis of substituted meta-hetarylanilines from heterocycle-substituted 1,3-diketones has been developed. The electron-withdrawing power of the heterocyclic substituent (which can be estimated on the basis of calculated ...
Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov, Andrey N. Maslivets   +3 more
doaj   +1 more source

Molecularly Engineered Phenoxazinone‐Skeleton Cascade‐Activated NIR Probes for Monitoring Fe2+/Viscosity in Ferroptosis‐Mediated Parkinson's Disease

Advanced Science, EarlyView.
A series of Fe2+/viscosity cascade‐activated NIR fluorescence probes (NP1–5) are synthesized, and NP3 is selected for its optimal properties. To verify application of NP3 in ferroptosis intervention in PD, PQR NPs, is constructed by NP3 and quercetin self‐assembling.
Lixia Guo, Tao Liu, Hongfei Wang, Qi Gao, Zhaobo Yang, Zumeng Wang, Chenlong Li, Yubing Kang, Kahleong Lim, Wen Liu, Li Lu, Chengwu Zhang   +11 more
wiley   +1 more source

Dissociative Electron Transfer to N‐(Arylthio)phthalimides: Factors Affecting the Formation and Dissociation of Radical Anions

ChemElectroChem
A series of chemically and biologically relevant N‐(arylthio)phthalimides is synthesized and its electrochemical reduction investigated. The results of the electrochemical study are analysed through application of Savéant's dissociative electron transfer
Michael A. Saley, Emad M. Hamed, Abdelaziz Houmam   +2 more
doaj   +1 more source

17O NMR Spectra of α,β-Unsaturated Carbonyl Compounds RCH=CHCOX: the Influence of Group X on the δ(17O) Value of the Carbonyl Oxygen and on the Shielding Effect of Group R

Molecules, 1999
17O NMR spectra of RCOX (R = Me, Ph), RCH=CHCOX (R = H, Ph, Me, CO2Et) and Me2C=CHCOX (X = H, Me, Et, i-Pr, t-Bu, Ph, PhCH=CH, OMe, OEt, Cl, CN, CF3, CO2Et) are reported.
Jin-Cong Zhuo
doaj   +1 more source

Electronic and Thermoelectric Properties of RuIn_{3-x}A_{x} (A = Sn, Zn)

, 2012
Recently, we reported [M. Wagner et al., J. Mater. Res. 26, 1886 (2011)] transport measurements on the semiconducting intermetallic system RuIn3 and its substitution derivatives RuIn_{3-x}A_{x} (A = Sn, Zn).
Deepa Kasinathan, G. Aeppli, Helge Rosner, J. M. Ziman, K. Schubert, Klaus Koepernik, Maik Wagner, R. P. Mertens, Raul Cardoso-Gil, W. Jones, Yu. Grin   +10 more
core   +1 more source

Artificial Intelligence Predictions in Huge Chemical Spaces: Chiroptical Properties of [6]‐helicene Family

Advanced Science, EarlyView.
This study shows that a local, data‐driven AI model can accurately predict diverse optical and chiroptical properties of [6]helicenes using information from close structural neighbours. Combined with genetic algorithms, it enables inverse design for tailored properties, establishing practical structure–property rules for efficient molecular discovery ...
Rafael G. Uceda, Sandra Míguez‐Lago, Carlos M. Cruz, Boris Pérez‐Cañedo, Alfonso Gijón, Luis Álvarez de Cienfuegos, Antonio J. Mota, Delia Miguel, Juan M. Cuerva   +8 more
wiley   +1 more source

Quantitative Analysis of Substituent Effects in Cu(II) and Co(II) Benzimidazole Complexes: Stability Constants Determined via Acetate-Mediated Synthesis and Benesi–Hildebrand Method Correlated with Hammett σ Parameters

Chemistry
This study presents a quantitative investigation of substituent effects on the stability of 1:2 complexes formed between para-substituted 2-phenylbenzimidazole ligands and Cu(II) or Co(II) ions.
Zoltán Köntös, Flóra Stedra, Viktória Ngo Hang   +2 more
doaj   +1 more source