This review aims to be a comprehensive, authoritative, critical, and accessible review of
general interest to the chemistry community; because the electrophilicity index is a very …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

An overview of the origin of global and local reactivity indices arising from the Hartree-Fock-
Roothaan (HFR) and Density Functional Theory (DFT) frameworks is presented. HFR …

Electron-deficient 1-and 2-azabuta-1, 3-dienes are reagents intrinsically able to provide a
wide range of cyclic and acyclic N-containing building blocks. Depending on their …

The mechanism of the N-heterocyclic carbene (NHC)-catalyzed intramolecular Stetter
reaction of salicylaldehyde 1 to yield chromanone 3 has been theoretically studied at the …

Density functional theory (DFT) calculations with BP86-D3 (BJ) functionals were employed
to reveal the mechanism and stereoselectivity of chiral guanidine/copper (I) salt-catalyzed …

Highly stereoselective and catalyst-free synthesis of annulated tetrahydropyridines by
intramolecular imino-Diels–Alder reaction under microwave irrad ... - Green Chemistry (RSC …

The mechanism and origin of the stereoselectivity of the asymmetric carbonyl-ene reaction
between N-methyl-protected isatin and 2-methyloxypropene catalyzed by the N, N′-dioxide …

The formulation of the second-order perturbation approach to the stabilization energy of the
A–B interacting species due to charge transfer is revisited. Intrinsic (ie, electronic) theoretical …

Two exhaustive topological analyses using the Electron Localisation Function (ELF) along
the non-polar Diels-Alder reactions of 1, 3-butadiene [J. Phys. Chem. A107, 6014 (2003)] …