Charge, Spin and Momentum Density
نویسندگان
چکیده
C427 of the complexes has been investigated by theoretical calculations[2], but is still in controversy. Here we show the bonding nature of the 1zirconacyclopent-3-yne complex by means of experimental charge density analysis. Diffraction data were collected using synchrotron radiations at KEK PF-AR NW2 beam line by Rigaku Mercury CCD diffractometer up to sin / = 1.0 Å. Multipole expansion method was applied for modeling of atoms. Final R was 0.027 for reflections with I > 1.5 (I). The 1-zirconacyclopent-3-yne moiety is planar. Valence shell charge concentrating region on each of the C atoms on the positions extends toward the charge depressing regions on the Zr atom. Bond critical points and bond paths were found on the Zr-C( ) bonds. The bond paths curve inwardly near the C( ) atoms. These suggest that both of the , and , structures contribute to the bonding. No bond paths, in contrast, were found on the Zr-C( ) bonds. In conclusion, bonding of 1-zirconacyclopent-3-yne is in resonance between , and , structures.
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