On the basis of the previous models of inductive and steric effects, ‘inductive’ electronegativity and molecular capacitance, a range of new ‘inductive’ QSAR descriptors has been derived. These molecular parameters are easily accessible from electronegativities and covalent radii of the constituent atoms and interatomic distances and can reflect a variety of aspects of intraand intermolecular i...

Iron(II) porphyrins complex with many organochlorine compounds and oxidize by dechlorinating them. For a series of trichloromethyl derivatives, CCl3R (R 5 NO2, CHCl2, CN, Cl, COO, CH3, H, C(O)NH2, and CH2OH), heme oxidation occurred in two consecutive steps: heme-CCl3R complexation, and (usually slower) inner-sphere electron transfer. Stability of the intermediate CCl2R radical, which is strong...

For many decades it has been assumed that an adsorbate centered above a metal surface and with a net negative charge should increase the work function of the surface. However, despite their electronegativity, N adatoms on W[100] cause a significant work function decrease. Here we present a resolution of this anomaly. Using density functional theory, we demonstrate that while the N atom carries ...

Quantum fluid density functional theory has been used to study the time evolution of various reactivity parameters such as hardness, electrophilicity, entropy, chemical potential, polarizability, electronegativity etc. in a confined environment during time dependent processes like atom-ion collision and atom-field interaction. Responses in the reactivity parameters of the helium atom, in the dy...

Benzene and its substituted analogs are considered hazardous because of their high risk to public health and the environment. Porous carbon materials are widely studied for their potential ability to act as a filter of carcinogenic materials. This study uses firstprinciples calculations to explore the selective adsorption of benzene and benzenes with substituents varying in electronegativity an...

The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface structure of the junction, it can vary the electron transparency of a gold/molecule/gold junction by at least one order of magnitude. In this article we will discus...