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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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| 格式: | Dissertation |
| 語言: | 英语 |
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Philipps-Universität Marburg
2012
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| 在線閱讀: | PDF-Volltext |
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| 總結: | 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. |
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| DOI: | 10.17192/z2012.1106 |