Application of molecular mechanics method to structural calculations of π-complexes of transition metals

A. N. Nesmeyanov Institute of Heteroorganic Compounds. Translated from zhurnal Strukturnoi Khimii, Vol. 28, No. 4, pp. 3–13, July–August, 1987.     

Molecular structure of dicumyl peroxide

Conclusions It has been shown by x-ray diffraction analysis that the peroxide group in. dicumyl peroxide has a planar transoid conformation as in the crystals of its analogs (bis(triphen-ylmethyl) peroxide and di-tert-butyl peroxide); and so this conformation is the preferred one for peroxides with two tertiary hydrocarbon substituents. This conclusion is supported by the results of conformational calculations carried out using MNDO and molecular mechanics.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 4, pp. 791–795, April, 1988.     

Displacement of hexenes from boron trihexyls

Conclusions Hexenes, both with terminal and with internal double bonds, can be eliminated from the corresponding boron trihexyls, in the absence of ether solutions, by either 1-decene or benzaldehyde in 90–92% yield, when based on the boron trihexyls. Hexenes with an internal double bond can be displaced in the same yield using a mixture of decenes.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 5, pp. 1152–1153, May, 1967.