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• W2316104807 endingPage "379" @default.
• W2316104807 startingPage "361" @default.
• W2316104807 abstract "Fully optimized geometries have been calculated for the title compounds at the Hartree—Fock SCF level and compared with existing experimental data. A basis set of double zeta quality has been employed. For hydrazoic acid, a calculation with a larger basis set, expected to give results near the Hartree—Fock limit, has also been performed. All of the calculations show the azide group to be slightly bent with a trans configuration around the central NN bond. Azidoethane is predicted to exist in two conformations, gauche (71°) and anti, with a negligible energy difference of 0.26 kJ mol−1 between them. Azidoethene and azidomethanal both prefer the syn orientation of the azide group with respect to the CC or CO bonds, the computed energy difference between the anti and syn conformations being 3.31 and 30.3 kJ mol−1 respectively. The barrier to rotation around the CN bond has been calculated to be 3.75 kJ mol−1 in azidomethane while in azidoethane it was 3.30 and 9.40 kJ mol−1 in the eclipsed anti-clinal (120°) and syn positions, respectively. Complete harmonic force fields and dipole moment derivatives have been calculated for hydrazoic acid, azidomethane and for the two stable conformations of azidoethane. For azidoethane and azidomethanal only the azide part of the harmonic force field has been calculated. The theoretical harmonic force fields have been modified through scaling by a least squares refinement to the observed wavenumbers of hydrazoic acid, azidomethane and azidoethane (anti and gauche). Infrared vapour phase intensities have been calculated and theoretical spectra are presented for azidomethane and azidoethane." @default.
• W2316104807 created "2016-06-24" @default.
• W2316104807 creator A5027040372 @default.
• W2316104807 creator A5083229437 @default.
• W2316104807 date "1987-04-01" @default.
• W2316104807 modified "2023-10-12" @default.
• W2316104807 title "The vibrational spectra, molecular structure and conformation of organic azides" @default.
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• W2316104807 doi "https://doi.org/10.1016/0166-1280(87)85033-9" @default.
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