Dft study of donor-acceptor complexes of the non-transition and transition elements by nbo approach
The calculations clearly show that the calculated by B3LYP/II and B3LYP/3-21G* 35CI frequencies correlate with the experimental values are the same. On the other hand the QCC values calculated with use of the pseudo potential for the central atoms provided much lower than the experimental ones. At the same time the QCC values of the central atoms calculated by B3LYP/3-21G* were well correlated with experimental values. The ZPE corrected complexation energies of the SbCI5L complexes do not upgrade the binding energies towards the experimental Gutmann's donor numbers. The donor-acceptor bonds for all complexes have a high degree of ionic character. The Wiberg bond order values determine of the detection of the metal-ligand bond orbitals with the exception of niobium complexes by NBO approach. The value of Wiberg bond order must be not lesser than 0.3. The donor-acceptor interactions of main-group elements such as Sb and Sn described in terms of the sp hybridization just as these interactions of transition metal elements mean sd hybridization.
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Issue: 9, 2000
Series of issue: Science
Rubric: Academic Papers
Pages: 3 — 9
Downloads: 959