Quantum Chemical Investigations of Complexes with Tetrylone Ligands EL2 (E = C - Pb)

In this thesis, the bonding situation in donor-acceptor complexes was studied using quantum chemical methods. The calculated systems were composed of ligands of the types E(PPh3)2, N-heterocyclic carbene analogues NHE (E = group-14 element), and C(E'Cp*)2 (E' = group-13 element) as the don...

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Bibliographic Details
Main Author: Nguyen, Thi Ai Nhung
Contributors: Frenking, Gernot (Prof. Dr.) (Thesis advisor)
Format: Dissertation
Language:English
Published: Philipps-Universität Marburg 2012
Chemie
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Summary:In this thesis, the bonding situation in donor-acceptor complexes was studied using quantum chemical methods. The calculated systems were composed of ligands of the types E(PPh3)2, N-heterocyclic carbene analogues NHE (E = group-14 element), and C(E'Cp*)2 (E' = group-13 element) as the donor fragments bonded to the acceptor fragments W(CO)5, W(CO)4, MgH2, and SiH2(2+). The bonding situation in the complexes has been examined with the help of Natural Bond Orbital (NBO) and Energy Decomposition Analysis-Natural Orbital Chemical Valence (EDA-NOCV), which was applied on the C1-symmetric systems. The M-E bonds (M = W, Mg, Si) between the donating and accepting fragments are described in terms of individual orbital contributions (sigma- and pi-symmetric). The treated systems are predicted to be stable towards dissociation into the donor- and acceptor-fragments, which is in agreement with the available experimental data. These results suggest that this interesting class of compounds is worth further study.
DOI:https://doi.org/10.17192/z2012.1106