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Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Silva, Rodrigo A. Lemos ; da Silva Filho, Demetrio A. ; Moberg, Megan E. ; Pappenfus, Ted M. ; Janzen, Daron E.

Molecules (Basel, Switzerland), 2021-09, Vol.26 (18), p.5487 [Periódico revisado por pares]

Basel: MDPI AG

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Título:
Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions
Autor: Silva, Rodrigo A. Lemos ; da Silva Filho, Demetrio A. ; Moberg, Megan E. ; Pappenfus, Ted M. ; Janzen, Daron E.
Assuntos: Chemical bonds ; Comparative analysis ; Computer applications ; Critical point ; Crystallography ; Density functional theory ; Electron density ; Electrostatic properties ; Error correction ; Fluorine ; halogen interactions ; Hydrogen ; Investigations ; NBO ; Perturbation theory ; QTAIM ; Quantum theory ; X-ray crystal structure
É parte de: Molecules (Basel, Switzerland), 2021-09, Vol.26 (18), p.5487
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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Descrição: X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C-H···O and N-H···O interactions. Employing Møller–Plesset second-order perturbation theory (MP2) and density functional theory (DFT), the basis set superposition error (BSSE) corrected interaction energy (Eint(BSSE)) was determined using a supramolecular approach. The Eint(BSSE) results were compared with interaction energies obtained by Quantum Theory of Atoms in Molecules (QTAIM)-based methods. Reduced Density Gradient (RDG), QTAIM and Natural bond orbital (NBO) calculations provided insight into possible pathways for the intermolecular interactions examined. Comparative analysis employing the electron density at the bond critical points (BCP) and molecular electrostatic potential (MEP) showed that the interaction energies and the relative orientations of the monomers in the dimers may in part be understood in light of charge redistribution in these two compounds.
Editor: Basel: MDPI AG
Idioma: Inglês

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Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Silva, Rodrigo A. Lemos ; da Silva Filho, Demetrio A. ; Moberg, Megan E. ; Pappenfus, Ted M. ; Janzen, Daron E.

Basel: MDPI AG

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