A theoretical investigation of the products in the Frankland reaction of dimethylzinc compounds with nitric oxide

The structures of two products of the Frankland reaction of dimethylzinc with nitric oxide, CH3Zn[O center dot N(NO)CH3] and Zn[O center dot N(NO)CH3](2), have been calculated using the Gaussian 03 revision B. 02 programs. The more stable form of the 2:1 compound has a closed structure (II) with an energy difference of 90.7 kJ mol(-1) from the open structure (I) and a barrier to conversion of 94.9 kJ mol(-1). The structure of the 4:1 compound is a spiroform (III) 21.8 kJ mol(-1) more stable than the planar structure, with no barrier to conversion. Some of the calculated vibrational data for structures II and III are also reported and compared with those available in the literature from previous experimental infrared and Raman measurements.