Reactivity criterion

Vargas, R., Cedillo, A., Garza, J., and Galvan, M. 2002. Reactivity criteria in spin-polarized density functional theory. In Reviews of Modem Quantum Chemistry, ed. 

In this chapter, the diverse coupling constants and MEC components identified in the combined electronic-nuclear approach to equilibrium states in molecules and reactants are explored. The reactivity implications of these derivative descriptors of the interaction between the electronic and geometric aspects of the molecular structure will be commented upon within both the EP and EF perspectives. We begin this analysis with a brief survey of the basic concepts and relations of the generalized compliant description of molecular systems, which simultaneously involves the electronic and nuclear degrees-of-freedom. Illustrative numerical data of these derivative properties for selected polyatomic molecules, taken from the recent computational analysis (Nalewajski et al., 2008), will also be discussed from the point of view of their possible applications as reactivity criteria and interpreted as manifestations of the LeChatelier-Braun principle of thermodynamics (Callen, 1962). 

Nalewajski, R. F., Korchowiec J., and A. Michalak. 1996. Reactivity criteria in charge sensitivity analysis. Top. Curr. Chem. 183 25-141. 

NFPA Instability No. Stability Criteria Typically Includes W ater Reactivity Criteria (a) Instantaneous Power Density Criteria (b)... 

Nalewajski, R.F., Korchowiec, J. and Michalak, A. Reactivity Criteria in Charge Sensitivity Analysis. 183, 25-142 (1996). 

Dimitriades B, Joshi SB. 1977. Application of reactivity criteria in oxidant-related emission control in the USA. In Dimitriades B, ed. International Conference on Photochemical Oxidant Pollution and Its Control. Research Triangle Park, NC U S. Environmental Protection Agency. EPA-600/3-77-001B. 

Since aromaticity is a central issue in the present report, it is of importance to summarize briefly the measures and attributes of aromaticity, while for more detailed discussion the reader is recommended recent reviews [47-49], Although the use of quantitative measures for the description of aromaticity is questioned from time to time [52], and their direct use to rank aromaticity in different compounds might be misleading due to the multidimensional nature [53-56] of this phenomenon, the usefulness of different quantitative measures cannot be questioned. Four main criteria can be selected in the discussion of aromaticity. These are the energetic, geometric, magnetic, and reactivity criteria. Among these the latter is usually more qualitative, therefore only the first three will be mentioned briefly here. 

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