| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5393065 | Computational and Theoretical Chemistry | 2015 | 7 Pages |
Abstract
Dispersion corrected quantum-chemical calculations of the germanones [(Eind)2GeO] (I), [((Tbt))(Tip)GeO] (II) and [R2GeO] (III, RÂ =Â Ph; IV, RÂ =Â Me) were performed to evaluate the effect of noncovalent interactions on the dramatic stability of isolated germanone [(Eind)2GeO]. The investigations have been carried at DFT, DFT-D3(BJ) and DFT-DDSC level with BP86, PW91, PBE density functionals. The D3(BJ) dispersion energy is largest for germanone [(Eind)2GeO] confirming its greatest stability.79
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![Structure and bonding analysis of germanones [(Eind)2GeO], [((Tbt))(Tip)GeO] and [R2GeO] (RÂ =Â Me, Ph): Significance of the dispersion interactions](/preview/png/5393065.png "First Page Preview: Structure and bonding analysis of germanones [(Eind)2GeO], [((Tbt))(Tip)GeO] and [R2GeO] (RÂ =Â Me, Ph): Significance of the dispersion interactions")
Authors
Krishna K. Pandey,