Some applications of ab initio calculations in molecular spectroscopy
作者： J.R. Durig , Min Joo Lee , H.M. Badawi , J.F. Sullivan , D.T. Durig
DOI: 10.1016/0022-2860(92)80050-R
关键词:
摘要: Abstract The utility of ab initio calculations for the determination structural parameters allyl halides and ethers is demonstrated. It shown that with 6-31G* basis set can be utilized off-sets CH distances 0.011 A which will give agree experimental values obtained from infrared frequencies within 0.003 A. When conformers are present, differences between two used as constraints electron diffraction structure or microwave determinations by utilizing rotational constants both conformers. Examples given show determinations, force constants, frequency predictions.
harvard.edu
elsevier.com
sci-hub.se 参考文章(12)
J. R. Durig, Ai Ying Wang, T. S. Little, Conformational stability of the haloacetyl halides International Reviews in Physical Chemistry. ,vol. 9, pp. 349- 379 ,(1990) , 10.1080/01442359009353251
James E. Boggs, Michael Altman, Floyd R. Cordell, Yuanfang Dai, Structures of the gauche conformers of some substituted dimethyl ethers. Effect of adjacent atom lone pairs on methyl group asymmetry Journal of Molecular Structure. ,vol. 94, pp. 373- 390 ,(1983) , 10.1016/0022-2860(83)90296-X
Eizi Hirota, Rotational Isomerism and Microwave Spectroscopy. III. The Microwave Spectrum of 3‐Fluoropropene Journal of Chemical Physics. ,vol. 42, pp. 2071- 2089 ,(1965) , 10.1063/1.1696249
J. R. Durig, P. A. Brletic, J. S. Church, Spectroscopic and thermodynamic study of the conformational properties and torsional potential functions of methacryloyl fluoride Journal of Chemical Physics. ,vol. 76, pp. 1723- 1734 ,(1982) , 10.1063/1.443211
Jun Nakagawa, Hiroshi Kato, Michiro Hayashi, Microwave spectrum, structure, dipole moment, and internal rotation of fluoromethyl methyl ether Journal of Molecular Spectroscopy. ,vol. 90, pp. 467- 480 ,(1981) , 10.1016/0022-2852(81)90140-5
Bernard C. Laskowski, R. L. Jaffe, Andrew Komornicki, Conformational properties, torsional potential, and vibrational force field for methacryloyl fluoride: An ab initio investigation Journal of Chemical Physics. ,vol. 82, pp. 5089- 5098 ,(1985) , 10.1063/1.448631
J. R. Durig, R. J. Berry, P. Groner, Vibrational spectra and assignments, normal coordinate analyses, ab initio calculations, and conformational stability of the propenoyl halides The Journal of Chemical Physics. ,vol. 87, pp. 6303- 6322 ,(1987) , 10.1063/1.453460
D.C. McKean, I. Torto, A.R. Morrisson, Vibrational spectra, isolated CH stretching frequencies and CH bond lengths in CH3OCH2X compounds (XF, Cl, Br, I) Journal of Molecular Structure. ,vol. 99, pp. 101- 118 ,(1983) , 10.1016/0022-2860(83)90162-X
J.R. Durig, T.J. Geyer, T.S. Little, D.T. Durig, Vibrational assignment and conformational equilibrium for 3-fluoropropene based on ab initio calculations and high resolution far-infrared spectroscopy Journal of Molecular Structure. ,vol. 172, pp. 165- 181 ,(1988) , 10.1016/0022-2860(88)87015-7
Chiaki Hirose, The Microwave Spectra and r0, rs, and rm Structures of Ethylene Oxide Bulletin of the Chemical Society of Japan. ,vol. 47, pp. 1311- 1318 ,(1974) , 10.1246/BCSJ.47.1311