Results 71 to 80 of about 12,516,327 (120)

Unravelling the Mysteries of the [3+2] Cycloaddition Reactions

After Huisgen's and Firestone's mechanistic proposals made in the 1960s based on experiments, several theories were proposed during the last century to explain [3+2] cycloaddition (32CA) reactions, most of them still prevailing today.
María del Mar Ríos Gutiérrez, Luís Ramón Domingo Asensi   +1 more
core   +1 more source

Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent

, 2011
Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing SubstituentAttaching electron-withdrawing substituent to organic conjugated molecules is considered as an effective ...
Wen, Shu-Hao, Huang, Jin-Dou, Jin-Dou Huang, 韩克利, Shu-Hao Wen, Han, Ke-Li, Chai, Shuo, Ke-Li Han, Shuo Chai   +8 more
core   +1 more source

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces [PDF]

The surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle.
Amin, Alibakhshi, Lars V., Schäfer
core   +1 more source

Density-Corrected Density Functional Theory for Molecular Properties

Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917), Pierpaolo Morgante (5733941)   +1 more
core   +1 more source

Electrophilic allenes participate in polar Diels-Alder reactions: study of the reactivity and site-, regio- and stereoselectivity from a molecular electron density theory perspective. [PDF]

RSC Adv
Bigosińska A, Gondek D, Domingo LR, Kącka-Zych A.   +3 more
europepmc   +1 more source

A Molecular Electron Density Theory Study of the Domino [4+2]/[3+2] Cycloaddition Leading to a Tricyclic 1,2-Oxazine Nitrones. [PDF]

Molecules
Kącka-Zych A, Domingo LR.
europepmc   +1 more source

Relative Interacting Atomic Energy Analysis of the Anomeric Effect in Cyclic and Acyclic O-C-X Systems. [PDF]

Molecules
Domingo LR, Ríos-Gutiérrez M, Pérez P.   +2 more
europepmc   +1 more source

Computational study of the mechanism and selectivity of [3 + 2] cycloaddition reactions between nitrone and carbodiimide leading to the formation of anticancer 1,2,4-oxadiazolidine compounds from a MEDT perspective. [PDF]

Sci Rep
Mellaoui MD, Moussaoui M, Baammi S, Jmiai A, Benhida R, Issami SE, Zejli H, Daoud R.   +7 more
europepmc   +1 more source

MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (<i>Z</i>)-<i>N</i>-methyl-<i>C</i>-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products. [PDF]

RSC Adv
Chellegui M, Benhamed L, Salih RN, Salhi I, Benmetir S, Ben Ahmed A, Mohammad-Salim HA, de Julián-Ortize JV.   +7 more
europepmc   +1 more source

Full Regio- and Stereoselective Protocol for the Synthesis of New Nicotinoids via Cycloaddition Processes with the Participation of Trans-Substituted Nitroethenes: Comprehensive Experimental and MEDT Study. [PDF]

Molecules, 2023
Kras J, Woliński P, Nagatsky R, Demchuk OM, Jasiński R.   +4 more
europepmc   +1 more source