Results 41 to 50 of about 12,516,327 (120)

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

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

Unveiling the Stereoselectivity and Regioselectivity of the [3+2] Cycloaddition Reaction between N-methyl-C-4-methylphenyl-nitrone and 2-Propynamide from a MEDT Perspective. [PDF]

Int J Mol Sci, 2023
[3+2] cycloaddition reactions play a crucial role in synthesizing complex organic molecules and have significant applications in drug discovery and materials science.
Salih SAM, Basheer HA, de Julián-Ortiz JV, Mohammad-Salim HA.   +3 more
europepmc   +2 more sources

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

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

Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

Molecules, 2020
A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine ...
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides [PDF]

RSC Advances, 2015
The high reactivity of carbonyl compounds towards the carbenoid intermediate cis-IN, generated in situ by the addition of methyl isocyanide to dimethyl acetylenedicarboxylate (DMAD), has been investigated at the MPWB1K/6-311G(d,p) computational level by ...
Mar Ríos-Gutiérrez, Luis R. Domingo, Patricia Pérez   +2 more
doaj   +1 more source

Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study

Heliyon, 2019
A methodology based on the concepts that arise from Density Functional Theory (CDFT) was chosen for the calculation of the global and local reactivity descriptors of the Phallotoxin family of fungal peptides. The determination of the active sites for the
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

On the question of the transformation of amino acids into aldimine N-oxides (nitrones): molecular electron density theory (MEDT) considerations

Monatshefte für Chemie - Chemical Monthly
Abstract The molecular mechanism of the oxidation process of imine derivatives of amino acids by peracids was explored on the basis of the ωB97X-D/6-311G(d,p) (PCM) quantum chemical computations. Analysis in the framework of the conceptual density functional theory (CDFT) presents that in these lowly polar ...
Mikołaj Sadowski, Karolina Kula, Radomir Jasiński   +2 more
openaire   +1 more source