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Issue 27, 2018
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The effect of anions on noncovalent interactions in model clusters of chalcogen-containing (CH3)2X (X = O, S, Se) molecules

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Abstract

A computational study of F⋯(CH3)2X⋯YF (X = O, S, Se; Y = F, H) triads, with F bound to the protons of the two methyl groups, found significant enhancement of the X⋯Y interactions relative to the neutral (CH3)2X⋯YF dyads, more so for the X⋯F than the X⋯H interaction. A subsequent model study of anionic F⋯(CH3)2O⋯YZ (YZ = HF, CH3F, SiH3F, GeH3F, NF3, OF2, F2, ClF) triads revealed a similar enhancement of all O⋯Y noncovalent interactions. The relative stabilities and associated properties of the O⋯Y σ-hole interactions were rationalized using the electronegativity difference between O and Y. Very strongly bound Z⋯(CH3)2X–F2 (Z = F, Cl, Br; X = S, Se) clusters were also predicted and involve interactions between the anion Z, Lewis base (CH3)2X and two F atoms sandwiching the central X atom to form a nearly linear F–X–F axis.

Graphical abstract: The effect of anions on noncovalent interactions in model clusters of chalcogen-containing (CH3)2X (X = O, S, Se) molecules

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Publication details

The article was received on 09 Jun 2018, accepted on 21 Jun 2018 and first published on 21 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP03641A
Citation: Phys. Chem. Chem. Phys., 2018,20, 18420-18428
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    The effect of anions on noncovalent interactions in model clusters of chalcogen-containing (CH3)2X (X = O, S, Se) molecules

    S. A. C. McDowell, Phys. Chem. Chem. Phys., 2018, 20, 18420
    DOI: 10.1039/C8CP03641A

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