Hanns-Dieter Amberger, H. Reddmann, B. Unrecht
Sep 15, 1998
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Journal
Journal of Organometallic Chemistry
Abstract
Abstract The absorption spectra of heteroallylic tris( N,N ′-bis(trimethylsilyl)-4-methoxybenzamidinato)neodymium(III) ( 1 ) have been measured at room and low temperatures. From the spectra obtained, a truncated crystal field (CF) splitting pattern is derived, and simulated by fitting the free parameters of an empirical Hamiltonian. For 77 assignments an r.m.s. deviation of 33 cm −1 is achieved. The parameters derived allow the construction of experimentally-based non-relativistic and relativistic molecular orbital schemes in the f-range. Making use of the calculated wavefunctions and the experimental CF energies of the ground manifold 4 I 9/2 , the experimentally determined temperature dependence of μ 2 eff could be reproduced. Compound 1 models the trigonal planar moiety of polymer pseudo trigonal-bipyramidal ( η 3 -C 3 H 5 ) 3 Nd( μ -C 4 H 8 O 2 ) 2/2 ( 2 ) to a certain extent. On the basis of the optical analysis of 1 , selected absorption transitions of 2 and model calculations in the framework of the angular overlap model, the CF parameters B 0 2 and B 0 4 of 2 are estimated.