Results 101 to 110 of about 12,516,327 (120)

Syn-Propanethial S-Oxide as an Available Natural Building Block for the Preparation of Nitro-Functionalized, Sulfur-Containing Five-Membered Heterocycles: An MEDT Study. [PDF]

Molecules
Sadowski M, Dresler E, Zawadzińska K, Wróblewska A, Jasiński R.   +4 more
europepmc   +1 more source

On the Question of the Regio-Orientation, Stereo-Orientation and Molecular Mechanism in the Cascade Cycloaddition/Rearrangement/Elimination Processes Leading to Nitro-Substituted Thiopyran Analogs: DFT Computational Study. [PDF]

Int J Mol Sci
Sadowski M, Dresler E, Jasiński R.
europepmc   +1 more source

Unexpected Course of Reaction Between (1E,3E)-1,4-Dinitro-1,3-butadiene and N-Methyl Azomethine Ylide-A Comprehensive Experimental and Quantum-Chemical Study. [PDF]

Molecules
Sadowski M, Kula K.
europepmc   +1 more source

Unveiling the Reaction Mechanism of Diels-Alder Cycloadditions between 2,5-Dimethylfuran and Ethylene Derivatives Using Topological Tools. [PDF]

Chemphyschem
Chellegui M, Adjieufack AI, Trabelsi M, Liégeois V, Champagne B.   +4 more
europepmc   +1 more source

Energetic Aspects and Molecular Mechanism of 3-Nitro-substituted 2-Isoxazolines Formation via Nitrile N-Oxide [3+2] Cycloaddition: An MEDT Computational Study. [PDF]

Molecules
Dresler E, Wróblewska A, Jasiński R.
europepmc   +1 more source

(1E,3E)-1,4-Dinitro-1,3-butadiene-Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation. [PDF]

Molecules
Sadowski M, Synkiewicz-Musialska B, Kula K.   +2 more
europepmc   +1 more source

Chemistry and Biological Activity of 11<i>H</i>-Indeno[1,2-<i>b</i>]quinoxalin-11-ones and Tryptanthrins, Their Oximes, and Related Analogues. [PDF]

Molecules
Schepetkin IA, Plotnikov MB, Kovrizhina AR, Khlebnikov AI.   +3 more
europepmc   +1 more source

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Determination of Chemical Reactivities of Oxytocin and Vasopressin Peptide Hormones Studied through Conceptual Density Functional Theory (CDFT) and Molecular Electron Density Theory (MEDT)

2021
This research reports the results of a study of the global and local chemical reactivity of the peptide hormones Oxytocin and Vasopressin based on the calculation of descriptors coming from Conceptual DFT as well as from Molecular Electron Density Theory for their consideration as a tool to explain the molecular interactions, and as a useful complement
Flores-Holguin, Norma, Frau, Juan, Glossman-Mitnik, Daniel   +2 more
openaire   +3 more sources

A molecular electron density theory (MEDT) study of the role of halogens (X ₂ = F ₂ , Cl ₂ , Br ₂ and I ₂ ) on the aza-Michael-addition reactions

New Journal of Chemistry, 2020
The energy profile for gas phase F 2 -catalyzed nucleophilic attack of PYR R1 on the β-conjugated carbon of MA R2 marked.
Luis R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi, Temer S. Ahmadi   +4 more
openaire   +1 more source