ANALYSIS OF THE CHEMICAL BOND IN THE METALLOCENES USING DENSITY FUNCTIONAL THEORY METHODS
The paper presents the optimization of the molecular geometry of metallocenes by two different density functionals. The resulting structural and spectral data are compared with the experimental values. The conclusion is based on the calculation method of the natural valence orbitals of the value of the magnitude of the donor-acceptor and dative interactions in the formation of metallocenes. Following the procedure of decomposion of the energy, the values of the ionic and covalent character of bonds between the metal and carbon atoms were calculated.
Keywords: density functional theory, metallocenes, ionic and covalent character of bonds
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Issue: 8, 2013
Series of issue: Issue 8
Rubric: CHEMISTRY
Pages: 154 — 160
Downloads: 992