Results 1 to 10 of about 5,126 (160)

Utilizing MEDT analysis of [3 + 2] cycloaddition reaction: x-ray crystallography of spirooxindole linked with thiophene/furan heterocycles and triazole framework [PDF]

BMC Chemistry
Hybridization of spirooxindole with different pharmacophores such as triazole and heterocycle such as thiophene and furan moiety was achieved by the [3 + 2] cycloaddition (32CA) reaction approach. Structural investigations of the compounds 4a and 4b were
Abdulmajeed Abdullah Alayyaf, M. Ali, Moayad Abdullah Alwehaibi, Muhanna K. Al-Muhanna, Saied M. Soliman, Mar Ríos-Gutiérrez, Matti Haukka, Assem Barakat   +7 more
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An MEDT Study of the Reaction Mechanism and Selectivity of the Hetero-Diels–Alder Reaction Between 3-Methylene-2,4-Chromandione and Methyl Vinyl Ether [PDF]

Molecules
The hetero-Diels–Alder (HDA) reaction between the ambident heterodiene 3-methylene-2,4-chromandione (MCDO) and non-symmetric methyl vinyl ether (MVE) is investigated using the molecular electron density theory (MEDT) at the B3LYP/6-311G(d,p ...
Abderrazzak Bouhaoui, Aziz Moumad, Luis R. Domingo, Latifa Bouissane   +3 more
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MEDT analysis of mechanism and selectivities in non-catalyzed and lewis acid-catalyzed diels–alder reactions between R-carvone and isoprene [PDF]

Scientific Reports
Within the context of Molecular Electronic Density Theory (MEDT), this study investigates the Diels–Alder reaction among isoprene (2) and R-carvone (1R) applying DFT simulations, with and without Lewis acid (LA) catalysis.
Khadija El Idrissi, Mohamed Abdoul-Hakim, Na’il Saleh, Hocine Garmes, Asad Syed, Mar Ríos-Gutiérrez, Bilal Ahamad Paray, Meenakshi Verma, Abdellah Zeroual, Luis R. Domingo   +9 more
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The Puzzle of the Regioselectivity and Molecular Mechanism of the (3+2) Cycloaddition Reaction Between E-2-(Trimethylsilyl)-1-Nitroethene and Arylonitrile N-Oxides: Molecular Electron Density Theory (MEDT) Quantumchemical Study [PDF]

Molecules
The regioselectivity and molecular mechanism of the (3+2) cycloaddition reaction between E-2-(trimethylsilyl)-1-nitroethene and arylonitrile N-oxides were explored on the basis of the ωB97XD/6-311+G(d) (PCM) quantumchemical calculations.
Mikołaj Sadowski, Ewa Dresler, Radomir Jasiński   +2 more
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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 [PDF]

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
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Novel multi-task learning for Alzheimer’s stage classification using hippocampal MRI segmentation, feature fusion, and nomogram modeling [PDF]

European Journal of Medical Research
Objective To develop and validate a comprehensive and interpretable framework for multi-class classification of Alzheimer’s disease (AD) progression stages based on hippocampal MRI, integrating radiomic, deep, and clinical features. Materials and methods
Wenqi Hu, Qiaohui Du, Lisi Wei, Dawei Wang, Guang Zhang   +4 more
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Understanding the Molecular Mechanism of the Rearrangement of Internal Nitronic Ester into Nitronorbornene in Light of the MEDT Study [PDF]

Molecules, 2019
The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d)
Agnieszka Kącka-Zych
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Synthesis and Characterization of New Spirooxindoles Including Triazole and Benzimidazole Pharmacophores via [3+2] Cycloaddition Reaction: An MEDT Study of the Mechanism and Selectivity [PDF]

Molecules, 2023
A new series of spirooxindoles based on benzimidazole, triazole, and isatin moieties were synthesized via a [3+2] cycloaddition reaction protocol in one step. The single X-ray crystal structure of the intermediate triazole-benzimidazole 4 was solved. The
Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, M. Ali, Mezna Saleh Altowyan, Mar Ríos-Gutiérrez, Sammer Yousuf, Assem Barakat   +7 more
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Intramolecular Versus Intermolecular Diels–Alder Reactions: Insights from Molecular Electron Density Theory [PDF]

Molecules
The intramolecular Diels–Alder (IMDA) reactions of four substituted deca-1,3,9-trienes and one N-methyleneocta-5,7-dien-1-aminium with different electrophilic/nucleophilic activations have been studied within the Molecular Electron Density Theory (MEDT ...
Luis R. Domingo, Patricia Pérez
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(1E,3E)-1,4-Dinitro-1,3-butadiene—Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation [PDF]

Molecules
The chemistry of conjugated nitrodienes is becoming increasingly popular. These molecules are successfully applied in cycloaddition to synthesize six-membered rings in Diels-Alder reactions. Nitrodienes can be also applied to obtain bis-compounds in [3+2]
Mikołaj Sadowski, Beata Synkiewicz-Musialska, Karolina Kula   +2 more
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