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Coordination of Be and Mg Centres by HCN Ligands – Be…N and Mg…N Interactions
Author(s) -
Grabowski Sławomir J.
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201800274
Subject(s) - chemistry , beryllium , natural bond orbital , molecule , hydrogen bond , covalent bond , cluster (spacecraft) , atoms in molecules , magnesium , computational chemistry , crystallography , non covalent interactions , organic chemistry , computer science , programming language
ωB97XD/aug‐cc‐pVTZ calculations were performed for clusters of Z 2+ cations (Z=Be and Mg) and HCN molecules (up to six molecules). The clusters of Be(CH 3 ) 2 and Mg(CH 3 ) 2 with HCN species were also calculated to analyse the influence of the Be/Mg−C formally covalent bonds on interactions of Be or Mg centre with ligands. The beryllium and magnesium centres possess different areas of a positive electrostatic potential that depend on a number of HCN ligands in the cluster considered. Numerous correlations between geometrical, energetic and topological parameters of the clusters considered are discussed since various theoretical approaches are applied; Quantum Theory of ‘Atoms in Molecules’, Natural Bond Orbital method and decomposition of the energy of interaction. The Be/Mg…N interactions classified as beryllium and magnesium bonds possess numerous characteristics which are known for the hydrogen bonds. Different types of coordination of Be and Mg centres analysed here exist also in crystal structures.