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The Activation Strain Model in the Light of Real Space Energy Partitions
Author(s) -
CasalsSainz José Luis,
Francisco Evelio,
Martín Pendás Ángel
Publication year - 2020
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202000038
Subject(s) - space (punctuation) , distortion (music) , translational energy , interpretation (philosophy) , reactivity (psychology) , quantum chemical , energy (signal processing) , strain (injury) , decomposition , quantum , theoretical physics , deformation (meteorology) , strain energy , physics , statistical physics , computer science , biological system , chemistry , quantum mechanics , thermodynamics , molecule , biology , meteorology , operating system , anatomy , alternative medicine , cmos , amplifier , pathology , programming language , medicine , optoelectronics , organic chemistry , finite element method
The distortion/interaction or activation strain model (ASM) of chemical reactivity is examined in real space through the interacting quantum atoms (IQA) approach. Attention is paid to the role that the geometrically constrained ASM structures of the fragments play in the chemical interpretation of the driving forces that lead to a given reaction channel. These fictitious intermediate states are necessary in the ASM, but IQA may or may not use them at will. Similarities and differences are highlighted by studying the endo/exo preference rules of simple [4+2] Diels–Alder cycloadditions. Although overall the agreement is reasonable, we warn about a blind use of the plain ASM if no further energy decomposition analyses of its interaction energy are done.