Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2015 Vol: 7 Issue: 7

Theoretical approach of complexes containing lanthanide linked by bridges


The geometric and theoretical structure of various lanthanide complexes with formula (M-L)2(μ-RX2) (M = Lu, La and Y, X=N and S) are analyzed and compared using calculations based on density functional theory (DFT), performed with the ADF program [1] using GGA PW91 [2]. Topological approach are analyzed by the AIM (atoms in molecules); method of Richard Bader with Chemcraft 1.4 program [3].

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