6533b86efe1ef96bd12cb57f
RESEARCH PRODUCT
On the nature of organic electron density transfer complexes within molecular electron density theory.
Luis R. DomingoMar Ríos-gutiérrezsubject
Electron density010405 organic chemistryOrganic ChemistryElectronic structureTetracyanoethylene010402 general chemistry01 natural sciencesBiochemistry0104 chemical scienceschemistry.chemical_compoundNucleophilechemistryComputational chemistryReagentElectrophileBenzene derivativesPhysical and Theoretical Chemistrydescription
The structural features of a series of organic molecular complexes formed between the strong electrophilic tetracyanoethylene and twelve benzene derivatives with increased nucleophilic character, herein called Electron Density Transfer Complexes (EDTCs), have been studied using Molecular Electron Density Theory. The favourable nucleophilic/electrophilic interactions, which favour the global electron density transfer (GEDT) towards the electrophile, are responsible for the formation of these species. Molecular complexes presenting a GEDT above 0.05e are classified as EDTCs. Analysis of the Parr functions of the separated reagents and the topological analysis of the electron density of the EDTCs allow the understanding of the subtle changes in the electronic structure of this significant class of molecular complexes, and consequently, their physical properties.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-06-21 | Organicbiomolecular chemistry |