The Extramolecular Electrostatic Potential. An Indicator of the Chemical Reactivity

Molecular interactions in a homogeneous electric field: the (HF)2 complex

“…It turns out clear that the D D approximation is valid only at large distances and that it gives serious errors also near the equilibrium distance (R -2.8 h). It is a well known fact that at short distances the multipole expansions are rather inaccurate [50] and the present test documents the numerical defects of the D D approximation in the present case. Table 2 gives us some data for our check.…”

Electronic Control of Facial Selection in Additions to Sterically Unbiased Ketones and Olefins

“…The magnitude and directionality of weak intermolecular interactions are often accurately reproduced through models based on electrostatic interactions . Therefore, it appears logical that the same effects may have a directing influence on reagents, especially charged ones, approaching a substrate.…”

A Novel Electrostatic Approach to Substituent Constants: Doubly Substituted Benzenes

“…In recent years, among the above mentioned properties, the molecular electrostatic potential (MESP) has attracted much attention as a meaningful descriptor in the QSAR parlance. − Politzer and co-workers have been prolific in applying MESP as a tool to a large variety of chemically interesting problems, e.g., they have studied the correlations of MESP minima with the Taft parameters σ I and σ R . More recently, Haeberlein and Brinck have analyzed the substituent effects in para-substituted phenoxide ions and found a close, linear relation between the minima of the electrostatic potential, V min , observed near the phenoxide oxygen and the gas-phase acidities.…”