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Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of ?-Hole···?-Hole and Di-?-Hole Interactions.

ABSTRACT: Herein, two unconventional type III halogen···halogen interactions, namely, ?-hole···?-hole and di-?-hole interactions, were reported in a series of halogenated complexes. In type III, the A-halogen···halogen angles are typically equal to 180°, and the occurrence of ?-hole on halogen atoms is mandatory. Using diverse quantum mechanical calculations, it was demonstrated that the occurrence of such interactions with binding energies varied from -0.35 to -1.30 kcal/mol. Symmetry-adapted perturbation theory-based energy decomposition analysis (SAPT-EDA) revealed that type III interactions are dominated by dispersion forces, while electrostatic forces are unfavorable. Cambridge Structure Database (CSD) survey unveiled the experimental evidence for the manifestation of ?-hole···?-hole interactions in crystal structures. This work might be deemed as a foundation for a vast number of forthcoming crystal engineering and materials science studies.

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC7469378 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions.

Ibrahim Mahmoud A A MAA   Moussa Nayra A M NAM  

ACS omega 20200819 34

Herein, two unconventional type III halogen···halogen interactions, namely, σ-hole···σ-hole and di-σ-hole interactions, were reported in a series of halogenated complexes. In type III, the A-halogen···halogen angles are typically equal to 180°, and the occurrence of σ-hole on halogen atoms is mandatory. Using diverse quantum mechanical calculations, it was demonstrated that the occurrence of such interactions with binding energies varied from -0.35 to -1.30 kcal/mol. Symmetry-adapted perturbatio  ...[more]

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