Theoretical study of the Allene…M complexes (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+): Properties and Structures

Theoretical study of the Allene…M complexes (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+): Properties and Structures

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Part of #Theoretical study of the Allene…M complexes (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+): Properties and Structures# :

Publishing year : 2009

Conference : National Conference on New Findings of Chemistry in Industry and Medicine

Number of pages : 8

Abstract: The nature of Allene … M (M = Li +, Na +, K +, Be2 +, Mg2 +, and Ca2 +) interactions was studied with ab initio calculations. The interaction energies were calculated at MP2 / 6-311 ++ G (d, p) level. The calculations suggest that the size and charge of cation are two influential factors that affect the nature of interaction. AIM and NBO analyzes of
The complexes indicate that the variation of the densities and the charge transfer rates of the complexation correlates well with the obtained interaction energies.