Results 81 to 90 of about 12,516,327 (120)

Thermal [2+2] Cycloaddition Reactions of Perfluorobicyclo[2.2.0]hex-1(4)-ene with Ethylene, Benzene and Styrene: A MEDT Perspective. [PDF]

Materials (Basel)
Kącka-Zych A, Domingo LR.
europepmc   +1 more source

Reliable and accurate prediction of basic pK a values in nitrogen compounds: the pK a shift in supramolecular systems as a case study. [PDF]

J Cheminform, 2023
Alcázar JJ, Misad Saide AC, Campodónico PR.   +2 more
europepmc   +1 more source

Mechanistic insights into the (3 + 2) cycloaddition of azomethine ylide with dimethyl acetylenedicarboxylate <i>via</i> bond evolution theory. [PDF]

RSC Adv
Chellegui M, Al-Mokhtar RM, Salih RN, Benhamed L, Benmetir S, Vicente de Julián-Ortiz J, Mohammad-Salim HA, Ben Ahmed A.   +7 more
europepmc   +1 more source

Advanced Molecular Electron Density Theory Study of the Substituent Effects in Nucleophilic Substitution Reactions. [PDF]

ACS Omega
Domingo LR, Pérez P, Ríos-Gutiérrez M, Aurell MJ.   +3 more
europepmc   +1 more source

Unveiling the non-polar [3+2] cycloaddition reactions of cyclic nitrones with strained alkylidene cyclopropanes within a molecular electron density theory study. [PDF]

RSC Adv, 2022
Domingo LR, Ríos-Gutiérrez M, Chulan R, Mahmoud MHH, Ibrahim MM, El-Bahy SM, Rhyman L, Ramasami P.   +7 more
europepmc   +1 more source

A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study. [PDF]

Materials (Basel)
Woliński P, Dresler E, Jasiński R.
europepmc   +1 more source

Unveiling the reaction mechanism and the regioselectivity of Diels-Alder cycloadditions between 2-methoxy-3-thiophenylbutadiene and methyl vinyl ketone using topological tools. [PDF]

RSC Adv
Chellegui M, Mohammed Salih SA, Benhamed L, Mohammad-Salimd HA, Ben Ahmed A.   +4 more
europepmc   +1 more source

Innovative regioselective synthesis of dispiro[fluorene-9,3'-pyrazole-5',4″-pyrazolidines]: experimental and computational study. [PDF]

RSC Adv
Hussein EM, Moussa Z, Al-Rooqi MM, Samman SS, Alsimaree AA, Jassas RS, Ahmed SA.   +6 more
europepmc   +1 more source

Unveiling Hydrogen Bonding and Solvent Effects on Directed Nitrile Oxide [3 + 2] Cycloaddition Reactions: Selectivity of 2,2-Dimethylpropane Nitrile Oxide with Cyclopentenylbenzamide: An MEDT Study. [PDF]

ACS Omega
Benmetir S, Benhamed L, Tchouar N, Mohammad-Salim H, de Julián-Ortiz JV, Ríos-Gutiérrez M, Domingo LR.   +6 more
europepmc   +1 more source

Analysis of the Reactivity of Z-2-Ar-1-EWG-1-Nitroethene Molecular Segment in the Hetero Diels-Alder Reaction: Experimental and MEDT Quantum Chemical Study. [PDF]

Molecules
Woliński P, Kącka-Zych A, Wielgus E, Dolot R, Jasiński R.   +4 more
europepmc   +1 more source