Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams

Physical Chemistry Chemical Physics : PCCP
Takao TsunedaPratim Kumar Chattaraj

Abstract

Reactive orbital energy diagrams are presented as a tool for comprehensively performing orbital-based reaction analyses. The diagrams rest on the reactive orbital energy theory, which is the expansion of conceptual density functional theory (DFT) to an orbital energy-based theory. The orbital energies on the intrinsic reaction coordinates of fundamental reactions are calculated by long-range corrected DFT, which is confirmed to provide accurate orbital energies of small molecules, combining with a van der Waals (vdW) correlation functional, in order to examine the vdW effect on the orbital energies. By analysing the reactions based on the reactive orbital energy theory using these accurate orbital energies, it is found that vdW interactions significantly affect the orbital energies in the initial reaction processes and that more than 70% of reactions are determined to be initially driven by charge transfer, while the remaining structural deformation (dynamics)-driven reactions are classified into identity, cyclization and ring-opening, unimolecular dissociation, and H2 reactions. The reactive orbital energy diagrams, which are constructed using these results, reveal that reactions progress so as to delocalize the occupied react...Continue Reading

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Citations

Oct 26, 2021·Journal of Chemical Theory and Computation·Masatoshi HasebeTakao Tsuneda
Nov 16, 2021·Physical Chemistry Chemical Physics : PCCP·Shuichi EbisawaTetsuya Taketsugu

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Software Mentioned

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