Nonlocal (Pair Site) Reactivity from Second-Order Static Density Response Function: Gas- and Solution-Phase Reactivity of the Acetaldehyde Enolate as a Test Case

摘要: A nonlocal (pair site) reactivity scheme is developed and tested. The theory cast in terms of the first-order Fukui response function f(r,r‘), previously proposed by Fuentealba Parr [J. Chem. Phys. 1991, 94, 5559]. change variables introduced using softness s(r) t(r) = [∂s(r)/∂N]υ(r) (the variation with respect to changes total number electrons N at constant external potential υ(r)) that leads a simple expression for site k, namely − an electrophilic attack. first term describes local contribution, proportional electrostatic can be induced, example, approach agent, variable global coefficient thereby incorporating higher (third) order derivatives electronic energy. second contains information implicitly involving reactive expressed variations elect...