TY - JOUR
T1 - Structures of lanthanide shift reagent complexes by molecular mechanics computations
AU - Brecknell, Douglas J.
AU - Raber, Douglas J.
AU - Ferguson, David M.
PY - 1985/10
Y1 - 1985/10
N2 - Molecular mechanics calculations have been applied to the structure determination of 7-coordinate lanthanide complexes. To circumvent problems in defining oxygen-lanthanide-oxygen bond angles, the energy of angle deformations at the metal center are not evaluated explicitly. Instead the standard approach to molecular mechanics calculations is modified by including 1,3-nonbonded interactions between atoms that are both bonded to the metal center. Geometry optimization for two known lanthanide complexes afforded structures that are in reasonable agreement with X-ray crystal structures, and small discrepancies are attributed to cyrstal packing forces.
AB - Molecular mechanics calculations have been applied to the structure determination of 7-coordinate lanthanide complexes. To circumvent problems in defining oxygen-lanthanide-oxygen bond angles, the energy of angle deformations at the metal center are not evaluated explicitly. Instead the standard approach to molecular mechanics calculations is modified by including 1,3-nonbonded interactions between atoms that are both bonded to the metal center. Geometry optimization for two known lanthanide complexes afforded structures that are in reasonable agreement with X-ray crystal structures, and small discrepancies are attributed to cyrstal packing forces.
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U2 - 10.1016/0166-1280(85)80022-1
DO - 10.1016/0166-1280(85)80022-1
M3 - Article
AN - SCOPUS:0001281433
SN - 0166-1280
VL - 124
SP - 343
EP - 351
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 3-4
ER -