K. Jug, Sabine Buss
Dec 1, 1985
Journal of Computational Chemistry
SINDO1 calculations were performed to study the reactivity of molecules with a valence number derived from the density matrix. A comparison of valence numbers was made for selected examples of rotation barriers, substituted strained molecules, radical gas phase reactions, and acid‐base reactions. Relations between valence, geometry, and energy changes are discussed.