Theoretical insights into the properties of the XYв‰ЎYX…Mn+ complexes (X = H, F, Cl; Y = C, Si; M = alkaline and alkaline earth metals)
R. Ghiasi
Keywords: disilyne, disilyne complexes, interaction energy, NBO, AIM
Pages: 218-224
Abstract
The character of alkaline (M+= Li, Na, K) and alkaline earth metal ions (M2+= Be, Mg, Ca) interactions with disilyne and acetylene has been studied by using high-level ab initio computations. The interaction energies were calculated at MP2/6-311++G(2d,2p) level. These calculations show that the size and charge of cation are two significant factors that affect the character of interaction. AIM and NBO analyses of Mn+…X2Y2 interactions specify that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.
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