Ab initio calculations of NQR 35Cl frequency in organo-germanium chlorides and its dependency on Ge–O distance

In this Letter NQR frequencies of 35Cl in some organo-germanium chlorides are calculated by an ab initio method. The Ge–O distances in structures (1)–(3) (Fig. 1) were varied in the range 1.5–3 Å. After the optimization of the geometry of molecule in each selected distance, the 35Cl frequencies were calculated (νQcal). Employing the correct value of νQcal leads us to reliable Ge–O distances. All calculations have been carried out with the Gaussian 98 program. The differences between νQexp and νQcal in these structures were chosen as a measure to select the proper Ge–O distance. Our results are in agreement with (XRD) data.