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. 1Fig. 1Structure of: (1) ; (2) ; (3) .) were varied in the range 1.5–3 A˚. 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. [Copyright &y& Elsevier]
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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<fig id="fig1" LOC="FLOAT"><no>Fig. 1</no>Structure of: (1) <inline-fig BASELINE="0.0"><link locator="fx1"></inline-fig>; (2) <inline-fig BASELINE="0.0"><link locator="fx2"></inline-fig>; (3) <inline-fig BASELINE="0.0"><link locator="fx3"></inline-fig>.<link locator="gr1"></fig>) were varied in the range 1.5–3 A˚. After the optimization of the geometry of molecule in each selected distance, the 35Cl frequencies were calculated <f>(νQcal)</f>. Employing the correct value of <f>νQcal</f> leads us to reliable Ge–O distances. All calculations have been carried out with the Gaussian 98 program. The differences between <f>νQexp</f> and <f>νQcal</f> in these structures were chosen as a measure to select the proper Ge–O distance. Our results are in agreement with (XRD) data. [Copyright &y& Elsevier]
