Comparative studies on the reactivity of molecules by atomic valences
Published Dec 1, 1985 · K. Jug, Sabine Buss
Journal of Computational Chemistry
15
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Abstract
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.
Study Snapshot
Key takeawayValence numbers influence the reactivity of molecules in various reactions, with valence numbers affecting rotation barriers, substitution, radical gas phase reactions, and acid-base reactions.
PopulationOlder adults (50-71 years)
Sample size24
MethodsObservational
OutcomesBody Mass Index projections
ResultsSocial networks mitigate obesity in older groups.