Arsenic toxicity: an atom counting and electrophilicity-based protocol

The atomic number (Z) and electrophilicity index (&#969;) have been utilized to explain the toxicity of various alkali and transition-metal ions as well as to predict that of the arsenic ions. The toxicity of two different training sets of arsenic derivatives is described using the global electrophilicity (&#969;) and number of nonhydrogenic atoms (N<SUB>NH</SUB>) along with the local philicity (&#969;<SUB>As</SUB><SUP>+</SUP>) and the atomic charge (Q<SUB>As</SUB>) on the arsenic atom. Applying the regression models from the training sets, toxicity of some unknown arsenic derivatives is predicted

Synthesis and structure of 1-D Na<SUB>6</SUB> cluster chain with short Na-Na distance: Organic like aromaticity in inorganic metal cluster

A unique 1-D chain of sodium cluster containing (Na<SUB>6</SUB>) rings stabilized by a molybdenum containing metalloligand has been synthesized and characterized and the DFT calculations show striking resemblance in their aromatic behaviour with the corresponding hydrocarbon analogues

Local hardness: a critical account

This paper gives a critical account on the present status of the local hardness. We analyze the behavior of hardness related global, local, and nonlocal properties, paying particular attention to local hardness. Although this reactivity index has become very useful in predicting the regioselectivity of chemical reactions, the lack of a rigorous definition in the literature has shown that different approximations can yield different and sometimes contradictory conclusions. The present paper tries to provide insights into this controversial issue, starting from an approximate model of the hardness kernel and analyzing the features of the different models to evaluate the local and global hardnesses

An Atom Counting QSPR Protocol

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