Gradient studies focusing

Iff(r)>l,f(r) equals to 1. Eq.(3) is defined as the graded composition distribution function. This function is not only symmetrical, but also represents various distributions by changing parameters (a,b,Cg,Cj) as shown in Fig.2. In this study, focusing the parameter a of four parameters, and we call it the gradient parameter. We analyze the temperature and the radiation dose by changing the gradient parameter. 

The first systematic investigation of the reaction of an anionic nucleophile with substituted acetaldehydes, using the analytical gradient techniques, was reported recently by Wong and Paddon-Row [143]. The study focused on the addition of cyanide ion to aldehydes. This ion displays characteristics of a stabilized carbanion. 

The study of chemical reactions requires the definition of simple concepts associated with the properties ofthe system. Topological approaches of bonding, based on the analysis of the gradient field of well-defined local functions, evaluated from any quantum mechanical method are close to chemists intuition and experience and provide method-independent techniques [4-7]. In this work, we have used the concepts developed in the Bonding Evolution Theory [8] (BET, see Appendix B), applied to the Electron Localization Function (ELF, see Appendix A) [9]. This method has been applied successfully to proton transfer mechanism [10,11] as well as isomerization reaction [12]. The latter approach focuses on the evolution of chemical properties by assuming an isomorphism between chemical structures and the molecular graph defined in Appendix C. 

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