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DFT study of ceric subgroup Ln(H 2 O) 9 3+ aqua ions
Author(s) -
Buzko Vladimir,
Sukhno Igor,
Polushin Alexey,
Kashaev Denis
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22822
Subject(s) - ion , chemistry , density functional theory , computational chemistry , organic chemistry
A B3P86 density functional theory study of the molecular geometry, Mulliken charges of lanthanide atom, isotropic Fermi contact couplings, and electron spin density of Ln(H 2 O) 9 3+(Ln = CeGd) aqua ions is reported. The present results indicate that the Ce 3+ , Pr 3+ , and Nd 3+ ions in aqueous solutions are nonahydrated, the Sm 3+ and Eu 3+ ions can be exist in octa‐ and nonahydrated species, which are in dynamical equilibrium, the Gd 3+ ions are believed to present as octahydrated species. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011