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This article describes an algorithm for the calculation of the average properties of an atom in a molecule. The atom is defined within the topological theory of molecular structure, a theory which defines atoms, bonds, structure, and structural stability in terms of the topological properties of a system's charge distribution. The average properties of the atom so defined are uniquely determined by quantum mechanics. Results for a number of hydrocarbon molecules, obtained by the program PROAIM (properties of atoms in molecules) which implements this algorithm, are given. In general, this program enables one to calculate the average energy of an atom in a molecule to an accuracy of fl kcal/mol.

The kinetics of formation of R,R-dicyano-p-toluoylcyanide anion (DCTC -) by reaction of TCNQ 0 and its radical anion salts with nitrite ion have been investigated spectroscopically; the reaction of TCNQ 0 with excess nitrite is first order, whereas oxidation of TCNQ •-appears to proceed via TCNQ 0 as an intermediate. The first X-ray structural study of a simple DCTCsalt, K + [2.2.2] DCTC -, is also reported.

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