Information-theoretical complexity for the hydrogenic abstraction reaction

Information-theoretical complexity for the hydrogenic identity S N 2 exchange reaction

“…In contrast with a previous study on the hydrogenic reaction [71], where the C r p (LMC) and C r p (FS) complexity values as a function of the energy display a monotonic decreasing behavior for both of them, the situation for the S N 2 reaction of the present study is totally distinct in that there are more concurrent processes in this reaction than in the S N 1 and hence, the relation between the complexity measure in product space and the total energy is not as simple as in the abstraction reaction [71]. Figures 11 and 12 show the behavior of the complexity measures, LMC and FS, in product space versus the IRC and the energy, respectively.…”

“…It was interesting to note that for both entropies (position and momentum) the BCER are located at the same IRC coordinate, in contrast with the two-stages mechanism of the hydrogenic abstraction reaction [71], which is indicative of the single step mechanism that characterizes the S N 2 process, which highlights the localized/delocalized combination of the position/momentum densities at this particular position of the IRC. At this point, it is interesting to associate the one step mechanism of this reaction to the chemical events that take place.…”

“…Also, the chemical phenomena of B-B/F was recently studied by the Fisher information measure for both reactions showing that this local measure in momentum space is highly sensitive in detecting these chemical events, whereas the one in position space is able to detect differences in their mechanisms [70]. In a very recent study on the complexity of the hydrogenic abstraction reaction [71], we have employed the information-theoretic functionals D, L, I, J and joint information-theoretic measures, i.e., the I-D, D-L and I-J planes and the Fisher-Shannon and LMC shape complexities. These measures were found to reveal all the chemically significant aspects of the course of the reaction, i.e., the reactant/product regions, the bond cleavage energy region, the bond breaking/forming region and the transition state.…”

Quantum information from selected elementary chemical reactions: Maximum entangled transition state

“…As well, the synchronous reaction mechanism of a type chemical reaction and the nonsynchronous mechanistic behavior of the simplest hydrogenic abstraction reaction were predicted by use of Shannon entropies analysis . Besides, complexity measures have also been used to analyze chemical processes …”

Quantum Information-Theoretical Analyses of Systems and Processes of Chemical and Nanotechnological Interest

“…Moreover, it is worth mentioning that other recently published results have extended these ideas to more intrincated processes involving a three-center insertion reaction (Esquivel et al, 2010c), and in a more comprehensive manner in elementary chemical reactions and conformeric analysis through the local information measure of Fisher (López Rosa et al, 2010; and also by use of statistical complexity measures and planes (Esquivel et al, 2010d;2011b). Furthermore, we have extended the scope of the analyses to quantum information concepts to measure the entanglement for the dissociation of diatomic molecules (Esquivel et al, 2011c).…”