Nine AuX molecules (X = H, O, S, Se, Te, F, Cl, Br, I), their isoelectronic HgX analogues, and the corresponding neutral HgX diatomics have been investigated using NESC (Normalized Elimination of the Small Component) and B3LYP theory to determine relativistic effects for bond dissociation energies (BDEs), bond lengths, dipole moments, and charge distributions. Relativistic effects are substanti...

Organic compounds containing heteroatoms or multiple bonds can be conveniently represented as vertex- and edge-weighted molecular graphs. These atom and bond parameters can be computed for any organic compound with two parameter sets that we have recently defined, namely, the relative electronegativity X and the relative covalent radius Y weighting schemes. Structural descriptors computed with ...

Induction or the inductive effect of an atom or functional group is a function of that groups 1). electronegativity, 2). bonding order and charge and 3). position within a structure. Inductive effects refer to those electronic effects of an atom or functional group can contribute through single bonds such as saturated (sp) carbon atoms! This is very different from resonance effects discussed la...

The formation of substitutional alloys has been restricted to elements with similar atomic radii and electronegativity. Using high-pressure at 298 K, we synthesized a face-centered cubic disordered alloy of highly dissimilar elements (large Ce and small Al atoms) by compressing the Ce(3)Al intermetallic compound >15 GPa or the Ce(3)Al metallic glass >25 GPa. Synchrotron X-ray diffraction, Ce L(...

Arsenic has been reported in the literature as one of the few p-type dopants in the technologically promising II-VI semiconductor ZnO. However, there is an ongoing debate whether the p-type character is due to As simply replacing O atoms or to the formation of more complicated defect complexes, possibly involving As on Zn sites. We have determined the lattice location of implanted As in ZnO by ...

The structural stability of AB compounds (A5lanthanide, alkaline earth, transition element; B5dand/or p-block element) has been 5 modelled in terms of atomic properties and represented in the form of structure stability maps. The results on some 520 known binary and ternary known representatives show that the various structure types form rather well-defined stability domains in three-dimensiona...

With electronegativity and hardness of an atom defined as 1/2(I + A) and 1/2(I - A), respectively, where I and A are the ionization potential and electron affinity, electronegativity difference and hardness sum are proposed as coordinates in structure stability diagrams. With these coordinates a successful topological classification of the crystal structures of octet and suboctet binary compoun...

Concerning relationships between electronegativity and antimicrobial activity, studies on chloramphenicol derivatives were reported in 19562). Antimicrobial activity of PAD derivatives (Table 1) was estimated from the relative electronegativity of the substituents in the chloramphenicol studies (Note 1) but there was no linear relationship between them. Many studies have recently shown that che...