Reactivity of Conjugated Structures
The reactivity of conjugated structures may be considered at various levels. The most fundamental level is a dynamical study of the elementary reaction process, that is to say, the evaluation of reaction cross sections. However, the present state of development allows us to consider chemical dynamics of only the simplest reactions. In addition, for chemical dynamics reliable potential surfaces are necessary, but calculating them also presents a formidable problem. However, the dynamic approach to chemical reactivity represents the level of the future; the present level and the level of the past is the well-known reactivity indices method. This method was shown to be very useful for predicting the relative reactivities of a series of structurally closely related molecules. The reactivity indices method appeals directly to chemical intuition and it is formulated in terms of elementary concepts of quantum mechanics.
KeywordsLocalization Energy Reaction Cross Section Zero Element Graph Spectrum Chemical Intuition
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