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Issue 2, 2018
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On the σ, π and δ hole interactions: a molecular orbital overview

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Abstract

By means of molecular orbital theory and the analysis of charge transfer and electrostatic forces, we discuss the features of non-covalent hole interactions of the halogen, chalcogen and pnictogen bond families. The use of MOs allows us to explain and predict the location of holes, and to design novel interactions such as systems with σ and π holes on the same or opposite sides. In view of the orbital origin of the hole interactions, we suggest that many chalcogen and pnictogen bonds are largely based on π holes and not on the commonly accepted σ holes. In addition, a new type of hole interaction based on δ holes is found on the sextuply bonded dimolybdenum.

Graphical abstract: On the σ, π and δ hole interactions: a molecular orbital overview

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Publication details

The article was received on 22 Sep 2017, accepted on 18 Dec 2017 and first published on 18 Dec 2017


Article type: Paper
DOI: 10.1039/C7NJ03632A
Citation: New J. Chem., 2018,42, 1413-1422
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    On the σ, π and δ hole interactions: a molecular orbital overview

    V. Angarov and S. Kozuch, New J. Chem., 2018, 42, 1413
    DOI: 10.1039/C7NJ03632A

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