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Chemical Reactivity Project |
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Is there some way to predict how two molecules will react given their
atom structures without doing an multiple transition state search?
As it turns out, there is a growing body of work that is often termed
"Chemical Reactivity Index Theory" that deals with just this question.
The idea is to obtain electronic properties of isolated molecules, then
use those properties to predict how the molecules will react.
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A Propyl Cation Approaching Toluene |
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Take the reaction of toluene with a propyl cation, for example. Where
will the propyl group add on to the aromatic ring? Conceptually the
answer to this question could be divided into two parts. First, what
sort of chemical reaction is likely to occur if two molecules encounter
each other in a certain "configuration". Secondly, what sort of
encounters are likely to happen?
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