Covalency in the f-element–chalcogen bond: Computational studies of [M(N(EPH2)2)3] (M = La, U, Pu; E = O, S, Se, Te)

@inproceedings{Ingram2007CovalencyIT,
  title={Covalency in the f-element–chalcogen bond: Computational studies of [M(N(EPH2)2)3] (M = La, U, Pu; E = O, S, Se, Te)},
  author={Kieran I. M. Ingram and Nikolas Kaltsoyannis and Andrew J Gaunt and Mary P. Neu},
  year={2007}
}
The geometric and electronic structures of the title complexes have been studied using gradient corrected density functional theory. Excellent agreement is observed between computed r(M-E) and experimental values in analogous Pr-i complexes. Natural charge analysis indicates that the M-E bond becomes less ionic in the order O > S > S > Te, and that this decrease is largest for U and smallest for La. Natural and Mulliken overlap populations suggest increasing M-E covalency as group 16 is… CONTINUE READING

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