Influence of the anion base X (X = F -, Cl -, Br -, NO3- and SO42 -) on the formation of Chalcogen bonds in Chalcogenodiazoles C(4)N(4)Ch (Ch = S, Se and Te)

In recent years, due to the high directionality and adjustable strength, chalcogen bonds have attracted extensive attention from both crystal engineering and theoretical perspectives. A search of the Cambridge Structural Database (CSD) has revealed a large number of crystal structures containing chalcogen group elements and anions. On this basis, some typical structures containing chalcogen group elements C4N4Ch (Ch = S, Se and Te) and anions X (X = F & minus;, C l & minus;, B r & minus;, NO3 & minus; and SO2 & minus; 4 ) were chosen to form the Ch & middot; & middot; & middot; X chalcogen bond. The properties of these chalcogen bonds are analyzed in detail, including bond lengths, interaction energies, charge transfer, electron densities and energy decomposition analyses. The results show that these studied Ch & middot; & middot; & middot; X chalcogen bonds dominated by electrostatic interactions have large interaction energy, reaching a maximum of 97.41 kcal/mol in the case of C4N4Te & middot; & middot; & middot; SO24 & minus; complex. Interestingly, the double chalcogen bond is found in these studied C4N4Ch & middot; & middot; & middot; X complexes. (c) 2022 Elsevier B.V. All rights reserved. <comment>Superscript/Subscript Available</comment