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Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5 ]- (L=-OH, -OOH and -OF) anions

Abstract

Combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of -OH, -OOH and -OF. According to high-level CCSD(T) results, all the structures here are superhalogens of which the properties are superior to corresponding mononuclear ones. Although inferior to similar structures based on F ligand, some of the superhalogens here are capable of transcending the traditional ones based on Cl atom. Therefore the superhalogen properties of the anions here are still promising and they have an important advantage of high safety, which is crucial for practical application. The increased degree of structural versatility is imposed by these non-halogen ligands because of the various ways in which they connect the central atoms and their multiple orientations. It is important that this increased versatility will bring new factors, e.g., the larger spatial extent of the whole cluster and the existence of intra-molecule hydrogen bond, which should favour high VDE values. These factors are not available in traditional halogen-based systems and they may play important role in the future search for novel superhalogens. (HF+MP2)/2, ωB97XD as well as M06-2X are capable of providing accurate VDE values, close to the CCSD(T) results, and their absolute errors are even lower than that of OVGF. Due to the good balance between accuracy and efficiency, these methods could provide reliable predictions on large systems which can not be treated with CCSD(T) or even with OVGF. Balanced distribution of the extra electron, between the terminal and bridging ligands, is also shown to be favourable to realize high VDE.

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Publication details

The article was received on 25 Jul 2017, accepted on 13 Sep 2017 and first published on 13 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05037B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5 ]- (L=-OH, -OOH and -OF) anions

    R. F. Zhao, L. Yu, F. Zhou, J. F. Li and B. Yin, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05037B

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