Results 31 to 40 of about 11,742,928 (131)

On the Mechanism of the Synthesis of Nitrofunctionalised Δ²-Pyrazolines via [3+2] Cycloaddition Reactions between α-EWG-Activated Nitroethenes and Nitrylimine TAC Systems

Organics, 2022
We investigated the reactivity of different substituted nitrylimine-type three atom components (TACs) in [3+2] cycloaddition (32CAs) reactions with electrophilically activated nitroethenes within molecular electron density theory (MEDT).
Agnieszka Fryźlewicz, Aleksandra Olszewska, Karolina Zawadzińska, Przemysław Woliński, Karolina Kula, Agnieszka Kącka-Zych, Agnieszka Łapczuk-Krygier, Radomir Jasiński   +7 more
doaj   +1 more source

Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]

Journal of the Serbian Chemical Society, 2020
[3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
doaj   +1 more source

The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT Quantum Chemical Study

Molecules, 2021
The regioselective zw-type [3 + 2] cycloaddition (32CA) reactions of a series of aryl-substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both experimentally and theoretically studied within the Molecular Electron Density Theory
Karolina Zawadzińska, Mar Ríos-Gutiérrez, Karolina Kula, Przemysław Woliński, Barbara Mirosław, Tomasz Krawczyk, Radomir Jasiński   +6 more
doaj   +1 more source

Experimental and Theoretical Mechanistic Study on the Thermal Decomposition of 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline

Molecules, 2021
The present paper is a continuation of comprehensive study regarding to synthesis and properties of pyrazoles and their derivatives. In its framework an experimental and theoretical studies of thermal decomposition of the 3,3-diphenyl-4-(trichloromethyl)-
Karolina Kula, Agnieszka Kącka-Zych, Agnieszka Łapczuk-Krygier, Zbigniew Wzorek, Anna K. Nowak, Radomir Jasiński   +5 more
doaj   +1 more source

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits [PDF]

, 2022
Pseudo-tetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional
Arturo, Sauza-de la Vega, Gautam D., Stroscio, Arup, Sarkar, Riddhish, Pandharkar, Donald G., Truhlar, Laura, Gagliardi   +5 more
core   +2 more sources

BET & ELF Quantum Topological Analysis of Neutral 2-Aza-Cope Rearrangement of γ-Alkenyl Nitrones

Molecules, 2017
The 2-Aza-Cope rearrangement of γ-alkenyl nitrones is a rare example of the neutral thermal 2-aza-Cope process that usually takes place with cationic species.
Pedro Merino, Maria A. Chiacchio, Laura Legnani, Tomás Tejero   +3 more
doaj   +1 more source

On the Question of the Formation of Nitro-Functionalized 2,4-Pyrazole Analogs on the Basis of Nitrylimine Molecular Systems and 3,3,3-Trichloro-1-Nitroprop-1-Ene

Molecules, 2022
Experimental and theoretical studies on the reaction between (E)-3,3,3-trichloro-1-nitroprop-1-ene and N-(4-bromophenyl)-C-arylnitrylimine were performed.
Karolina Kula, Agnieszka Łapczuk, Mikołaj Sadowski, Jowita Kras, Karolina Zawadzińska, Oleg M. Demchuk, Gajendra Kumar Gaurav, Aneta Wróblewska, Radomir Jasiński   +8 more
doaj   +1 more source

A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Pseudo(mono)radical Azomethine Ylides with Phenyl Vinyl Sulphone

Organics, 2022
The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level. ELF topological analysis
Mar Ríos-Gutiérrez, Assem Barakat, Luis R. Domingo   +2 more
doaj   +1 more source

Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)‐(ethane‐1,2‐diylbis(azan‐1‐yl‐1‐ylidene))bis(phenylmethan‐1‐yl‐1‐ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies

Bioinorganic Chemistry and Applications, Volume 2018, Issue 1, 2018., 2018
Herein is presented a density functional theory (DFT) study of reactivity and structural properties of transition metal complexes of the Schiff base ligand 2,2′(1E,1′E)‐(ethane‐1,2‐diylbis(azan‐1‐yl‐1‐ylidene))bis(phenylmethan‐1‐yl‐1‐ylidene)dibenzoic acid (hereafter denoted EDA2BB) with Cu(II), Mn(II), Ni(II), and Co(II).
Fritzgerald Kogge Bine, Nyiang Kennet Nkungli, Tasheh Stanley Numbonui, Julius Numbonui Ghogomu, Konstantinos Tsipis   +4 more
wiley   +1 more source

Characterization and Some Insights into the Reaction Chemistry of Polymethylsilsesquioxane or Methyl Silicone Resins

International Journal of Polymer Science, Volume 2012, Issue 1, 2012., 2012
Structural characterization of a polymethylsilsesquioxane (PMSQ) and a DT‐type methyl silicone resin (MeDT) has been carried out by various instrumental analyses including GPC, NMR, gas chromatography, and gas chromatography‐mass spectrometry. Although the PMSQ had a Mw around 5000, the resin contained a significant amount of low molecular weight ...
Maki Itoh, Fukuyo Oka, Michitaka Suto, Simon D. Cook, Norbert Auner, Takahiro Gunji   +5 more
wiley   +1 more source