Premium
Coordination of Triply Charged Lanthanum in the Gas Phase: Theory and Experiment
Author(s) -
Shi Tujin,
Hopkinson Alan C.,
Siu K. W. Michael
Publication year - 2007
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200601074
Subject(s) - coordination number , solvation , chemistry , solvation shell , lanthanum , molecule , ion , density functional theory , tandem , gas phase , quadrupole , crystallography , atomic physics , computational chemistry , inorganic chemistry , physics , materials science , organic chemistry , composite material
Ion–molecule reactions between complexes [La(CH 3 CN) n ] 3+ ( n =6–9) or [La(NC(CH 2 ) 4 CN) n ] 3+ ( n =3–4) and water were studied at low collision energies in the second quadrupole of a tandem mass spectrometer. The products [La(CH 3 CN) p (H 2 O) 8− p ] 3+ ( p =6–8) and [La(NC(CH 2 ) 4 CN) q (H 2 O) 8−2 q ] 3+ ( q =3–4) had the highest relative abundances. This strongly suggests that the preferred coordination number of La 3+ is eight. Similarly, the coordination number of Ca 2+ was re‐examined both experimentally and theoretically, and was found to be six, in good agreement with previous observations. Density functional calculations provide strong evidence that the primary solvation shell of [La(L) n ] 3+ consists of eight ligands; additional ligands reside in a second solvation shell and are hydrogen bonded to one or two water molecules in the first shell.