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The molecular structure, conformation and vibrational amplitudes of 1,6-dibromo-1,5-hexadiyne (1,6-dibromopropargyl) in the vapour phase

1979; Elsevier BV; Volume: 55; Linguagem: Inglês

10.1016/0022-2860(79)80211-2

1872-8014

M. Trætteberg, Pirkko Bakken, Ragnhild Seip, S. J. Cyvín, B. N. Cyvin, Henning Hopf,

Organic and Inorganic Chemical Reactions

The molecular structure and conformation of 1,6-dibromo-1,5-hexadiyne have been studied by gas electron diffraction. The molecules were found to exist in an anti/gauche conformational mixture, with about equal amounts of the two conformers. The main structural parameters (ra and angle α) are: C3C4 1.563(7) Å; C2C3 1.468(3) Å; CC 1.220(2) Å; CBr 1.794(1) Å; CH 1.087(8) Å; ∠ C2C3C4 111.5(4)°. No significant deviation from linearity could be detected in the BrCCC fragments. A normal coordinate analysis for both conformers of 1,6-dibromo-1,5-hexadiyne has also been carried out, and mean amplitudes of vibration and perpendicular amplitude correction coefficients have been calculated at 0 K and 298 K.