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Ab initio calculations of group IVA tetrachloride complexes: VII. Structure and dynamics of the formation of GeCl4 complexes with hexamethylphosphoric triamide
| Content Provider | Semantic Scholar |
|---|---|
| Author | Feshin, Valentin P. Feshina, E. V. |
| Copyright Year | 2007 |
| Abstract | Quantum-chemical calculations by the RHF/6-31G(d) method were performed for the systems GeCl4←[N(CH3)2]3 and GeCl4←2OP[N(CH3)2]3 with full geometry optimization and varied Ge←O distances. The calculations with full geometry optimization gave trigonal-pyramidal and trans-octahedral structures, respectively, which agrees with experimental NQR data. As the components of a system get closer together, mutual polarization followed by electron density transfer from H atoms of the electron donor onto Cl atoms of the electron acceptor take place. The O and Ge atoms act as conductors in this electron density transfer. Nonempirical quantum-chemical calculations do not reproduce adequately the pσ density of the axial Cl atom in the trigonal-bipyramidal complex. |
| Starting Page | 1164 |
| Ending Page | 1169 |
| Page Count | 6 |
| File Format | PDF HTM / HTML |
| DOI | 10.1134/S1070363207070055 |
| Alternate Webpage(s) | https://page-one.springer.com/pdf/preview/10.1134/S1070363207070055 |
| Alternate Webpage(s) | https://doi.org/10.1134/S1070363207070055 |
| Volume Number | 77 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
