Stereoelectronic structure and 35Cl NQR parameters of 4-(trichlorgermyl)butan-2-one using ab initio calculations

► 4-(Trichlor)butan-2-one at RHF/6-31G(d) and MP2/6-31G(d) were calculated. ► The structure with pentacoordinated Ge atom is energetically more profitable. ► The calculations are used for estimation of NQR parameters at the 35Cl nuclei. ► Polarization of GeCl and CO bonds at rapprochement of Ge and O atoms occurs. ► In structure with pentacoordinated Ge, electron transfer from O to Ge does not occur.