Abstract
An x-ray diffraction investigation of C9H19N2PS has been carried out (λ Mo, R = 0.039 from 2656 reflections). The crystals are triclinic: a = 6.567, b = 7.169, c = 14.020 Å, a = 85.73, β = 80.88, γ = 68.51°, Z = 2, space group P¯1. The molecule includes a planar six-atom fragment (five atoms of the isoprene residue and the P atom), from which the N(1), N(2), and S atoms deviate by 1.356, 0.426, and −1.609 Å. The lengths of the R-N bonds at the planar trigonal N atom are appreciably smaller than those at the pyramidal N atom [1.644 and 1.681(2) Å], The variation of the conformational energy of the molecule as a function of rotation around the C-C bond in the isoprene residue has been analyzed with the aid of the CNDO/2 and INDO methods.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 5, pp. 543–549, September–October, 1985.
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Shklover, V.E., Struchkov, Y.T., Mashlyakovskii, L.N. et al. Molecular structure and conformation of the bisdimethylamide of 2-methyl-1,3-butadienethionophosphonic acid. Theor Exp Chem 21, 519–524 (1985). https://doi.org/10.1007/BF00944084
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DOI: https://doi.org/10.1007/BF00944084