The phenomenon of antiaromaticity–aromaticity interplay in aromatic–antiaromatic (A–aA)-fused systems is studied using molecular electrostatic potential (MESP) analysis, which clearly brings out the electron-rich π-regions ...

The π-conjugation, aromaticity, and stability of the newly synthesized 12-infinitene and of other infinitenes comprising 8-, 10-, 14-, and 16-arene rings are investigated using density functional theory. The π-electron ...

Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups. ...

The value of the molecular electrostatic potential minimum (Vmin) and its topographical features (position, as well as the eigenvalues and eigenvectors of the corresponding Hessian matrix) are recently proposed as the ...

An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and p deficient molecular systems. For electron-rich molecules, the negative minima in molecular ...

Density functional theory computations at the B3LYP/6-31G(d, p) level have been carried out for three types of model compounds, viz. (i) 4-substituted bicyclo[2.2.2] octane carboxylic acids, (ii) anions of 4-substituted ...