2017
DOI: 10.24200/sci.2017.4099
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Structural and electronic properties of alumaphosphinine complexes with metal ions: A theoretical study

Abstract: Abstract. Several complexes of alumaphosphinine ring with cations (Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ ) were optimized at B3LYP/6-311++G(d,p), and the single-point calculations were performed at MP2/6-311++G(d,p) level of theory. Di erent aspects of cation-interaction, including interaction energy calculations, charge transfer values, and the variations in aromaticity of the ring upon complexation, were also considered. Natural Bond Orbital (NBO) analysis was performed to calculate the charge transf… Show more

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