Chemical Physics Letters, Vol.620, 7-12, 2015
Competition and cooperativity between tetrel bond and chalcogen bond in complexes involving F2CX (X = Se and Te)
F2CX (X = Se and Te) have two Lewis acid sites of sigma-hole and pi-hole located respectively in the vicinity of X and C ends, participating in the chalcogen and tetrel bonds with HCN and NH3, respectively. F2CSe forms a stronger tetrel bond, while F2CTe forms a stronger chalcogen bond. F2CX shows weaker tetrel and chalcogen bonds in the ternary system, exhibiting anticooperativity with some different features from positive one. The nature of two interactions and the origin of anticooperativity have been analyzed by means of energy decomposition, molecular electrostatic potential, and orbital interaction. (C) 2014 Elsevier B.V. All rights reserved.