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Title

AB INITIO STUDIES ON THE INTERPLAY BETWEEN UNCONVENTIONAL B···X HALOGEN BOND AND LITHIUM/HYDROGEN/HALOGEN BOND IN HB(CO)2···XCN···YF (X = CL, BR; Y = LI, H, CL) COMPLEXES

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 Start Page 771 | End Page 781

Abstract

 In this paper, ab initio calculations were performed on the ternary complex formed by HB (CO)2, XCN (X=Cl, Br) and YF (Y=Li, H, Cl). In these complexes BORON acts as a non-classical electron donor to form an unconventional halogen bond. The cooperative effect between the B···X halogen bond and lithium/hydrogen/halogen bond was investigated. The calculated results show that the B···X and N···Y interactions in the termolecular complexes are stronger compared with those in their corresponding bimolecular complexes. The COOPERATIVITY energies of these termolecular complexes span a range from -1.06 to -2.75 kJ mol-1 and -1.63 to -4.34 kJ mol-1 for X=Cl and Br, respectively, indicating the presence of the COOPERATIVITY effect. The nature of interactions is analyzed in terms of parameters derived from MOLECULAR ELECTROSTATIC POTENTIAL (MEP), natural bond orbital (NBO) and atoms in molecules (AIM) analyses. The amount of charge transfer in the termolecular complexes is stronger compared with those in their corresponding bimolecular complexes. The obtained results from AIM analyses demonstrate that B···X and N···Y bonds in the termolecular complexes are amplified compared to the bimolecular complexes.

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