Properties of halogen bonds in FArCCX···HMY (X = Cl and Br; M = Be and Mg; Y = H, F, and CH 3) complexes: An ab initio and topological analysis

Abstract

The halogen-bonded complexes of FArCCX (X = Cl and Br) with HMY (M = Be and Mg; Y = H, F, and CH 3) have been studied using ab initio calculations at the MP2/6-311++G(2d,2p) level. The results show that these complexes are stable by a halogen–hydride halogen bond. Its strength is comparable to that of dihydrogen bond and weaker than conventional halogen bond. The properties of FCCX (X = Cl and Br) suffer a big change when an Ar atom is inserted into this molecule. The F atom in the HMF makes the complex less stable, whereas the methyl group in the HMCH 3 causes the complex more stable. An analysis of atoms in molecules (AIM) has also been performed for these complexes.