| Autor: |
Naziah B, Jaufeerally, Ponnadurai, Ramasami, Paul, Jerabek, Gernot, Frenking |
| Rok vydání: |
2014 |
| Zdroj: |
Journal of molecular modeling. 20(10) |
| ISSN: |
0948-5023 |
| Popis: |
Quantum chemical calculations using density functional theory BP86/def2-TZVPP and ab initio methods at CCSD(T)/def2-TZVPP have been carried for the telluroketones H2A=Te (A = C, Si, Ge). DFT calculations have also been carried out for the ketones H2C=E (E = O, S, Se, Te) and for the complexes NHC → [H2A=Te] → B(C6F5)3. The nature of the bonding has been investigated with charge- and energy decomposition analyses. The calculated bond dissociation energies for the double bonds of the H2C = E and H2A = Te molecules show the expected trends OSSeTe for atom E and CSiGe for atom A. Complexation of the telluroketones in NHC → [H2A = Te] → B(C6F5)3 leads to longer and weaker A-Te bonds which exhibit the surprising trend for the bond dissociation energy Si Ge C. The contribution of the π bonding in H2A = Te increases for the heavier atoms with the sequence CSiGe. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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