The virbrational spectra, molecular structure and conformations of organic azides
作者： J. Almlöf , G.O. Braathen , P. Klaeboe , C.J. Nielsen , H. Priebe
DOI: 10.1016/0022-2860(87)87001-1
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摘要: Abstract 3-Azidopropyne and 3-azidopropyne-1-[ 2 H] have been synthesized; the structure was determined by electron diffraction from vapour computed ab initio Hartree—Fock SCF calculations. IR spectra of vapour, cooled solid, matrix isolated species in argon nitrogen at 13 K, solid 90 K were recorded. Raman liquid amorphous crystalline also obtained. From spectroscopic investigation it is evident that title compound exists as only one conformer all states aggregation. The results theoretical calculations show unambiguously conformation to gauche around CN bond with a dihedral angle 37° (8) syn NNN angle, 169° (4), oriented anti bond. following distances ( r ) between heavy atoms obtained: CC = 121.6(7) pm, CC 148.1(13) 146.4(13) NN 124.9(7) pm NN 113.7(6) pm.
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P. Klaeboe, C.J. Nielsen, H. Priebe, S.H. Schei, C.E. Sjøgren, The vibrational spectra, molecular structure and conformations of organic azides. I. A survey Journal of Molecular Structure. ,vol. 141, pp. 161- 172 ,(1986) , 10.1016/0022-2860(86)80320-9
M. Traetteberg, P. Bakken, R. Seip, S.J. Cyvin, B.N. Cyvin, H. Hopf, The molecular structure, conformation and vibrational amplitudes of 1,5-hexadiyne (bipropargyl) in the vapour phase Journal of Molecular Structure. ,vol. 51, pp. 77- 85 ,(1979) , 10.1016/0022-2860(79)80271-9
Brenda P. Winnewisser, The substitution structure of hydrazoic acid, HNNN Journal of Molecular Spectroscopy. ,vol. 82, pp. 220- 223 ,(1980) , 10.1016/0022-2852(80)90112-5
R.D. McLachlan, The vibrational spectra of 1-halo-2-butynes and the effect of free internal rotation Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 23, pp. 1793- 1801 ,(1967) , 10.1016/0584-8539(67)80062-X
E. Gogstad, R. Stølevik, M. Traetteberg, Conformation and molecular structure of 1-bromo-1,5-hexadiyne, BrCCCH2CH2CCH, by gas-phase electron diffraction. Molecular-mechanics calculations on HCCCH2CH2CCH, BrCCCH2CH2CCH and BrCCCH2CH2CCBr Journal of Molecular Structure. ,vol. 116, pp. 295- 302 ,(1984) , 10.1016/0022-2860(84)87042-8
M. Traetteberg, P. Bakken, R. Seip, S.J. Cyvin, B.N. Cyvin, H. Hopf, The molecular structure, conformation and vibrational amplitudes of 1,6-dibromo-1,5-hexadiyne (1,6-dibromopropargyl) in the vapour phase Journal of Molecular Structure. ,vol. 55, pp. 199- 206 ,(1979) , 10.1016/0022-2860(79)80211-2
L. F. Thomas, E. I. Sherrard, J. Sheridan, The microwave spectra of some partially deuterated methyl derivatives. Part 1.—Methyl cyanide and methyl acetylene Trans. Faraday Soc.. ,vol. 51, pp. 619- 625 ,(1955) , 10.1039/TF9555100619
D.W.W. Anderson, D.W.H. Rankin, A. Robertson, Electron diffraction determination of the molecular structures of methylazide, methylisocyanate and methylisothiocyanate in the gas phase Journal of Molecular Structure. ,vol. 14, pp. 385- 396 ,(1972) , 10.1016/0022-2860(72)85186-X
J.C. Evans, R.A. Nyquist, The vibrational spectra and vibrational assignments of the propargyl halides Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 19, pp. 1153- 1163 ,(1963) , 10.1016/0371-1951(63)80035-1
Eizi Hirota, Yonezo Morino, Microwave Spectrum of Propargyl Halides. I. Molecular Structure, Dipole Moment, and Quadrupole Coupling Constant of Propargyl Chloride Bulletin of the Chemical Society of Japan. ,vol. 34, pp. 341- 348 ,(1961) , 10.1246/BCSJ.34.341