Cycloaddition Reactivities Analyzed by Energy Decomposition Analyses and the Frontier Molecular Orbital Model.
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DOI: 10.1021/acs.accounts.2c00343
Abstract: ConspectusThis Account describes our quest to understand and predict organic reactivity, a principal goal of physical and theoretical organic chemistry. The focus is on the development and testing of models for the prediction of cycloaddition… read more here.
Keywords: frontier molecular; reactivity; molecular orbital; model ... See more keywords
Reassessing the Role of σ Holes in Noncovalent Interactions: It is Pauli Repulsion that Counts
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DOI: 10.3389/fchem.2022.858946
Abstract: A number of prototypical weak electron donor–electron acceptor complexes are investigated by the Symmetry Adapted Perturbation Theory, some of which belong to novel classes of weak bonds such as halogen and chalcogen bonds. Also included… read more here.
Keywords: noncovalent interactions; repulsion; pauli repulsion; electrostatic potential ... See more keywords