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• W1972522368 endingPage "2084" @default.
• W1972522368 startingPage "2078" @default.
• W1972522368 abstract "Ab initio calculations are performed to analyse the cooperative effects between π-hole and single-electron σ-hole interactions in O2S···NCX···CH3 and O2Se···NCX···CH3 complexes, where X = F, Cl, Br and I. These effects are investigated in terms of geometric and energetic features of the complexes, which are computed by UMP2/aug-cc-pVTZ(-PP) method. Our results indicate that the shortening of the each π-hole bond distance in the complexes is dependent on the strength of the σ-hole interaction. The maximum and minimum energetic cooperativity values correspond to the most and least stable complexes studied in the present work. The cooperativity between both types of interaction is chiefly caused by the electrostatic effects. The topological analysis, based on the quantum theory of atoms in molecules, is used to characterise the interactions and analyse their enhancement with varying electron density at bond critical points." @default.
• W1972522368 created "2016-06-24" @default.
• W1972522368 creator A5023874770 @default.
• W1972522368 creator A5065768681 @default.
• W1972522368 creator A5091350386 @default.
• W1972522368 date "2014-02-07" @default.
• W1972522368 modified "2023-09-25" @default.
• W1972522368 title "Cooperative interaction between π-hole and single-electron<i>σ</i>-hole interactions in O₂S···NCX···CH₃and O₂Se···NCX···CH₃complexes (X = F, Cl, Br and I)" @default.
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• W1972522368 doi "https://doi.org/10.1080/00268976.2014.884730" @default.
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