Abstract
RHF and MP2 techniques in 6–31G(d) basis set have been used to determine the structure of the isolated molecule CHCl2COCl in two stable conformations (cis-and gosh-), as well as in transition states arising due to the rotary motion of CHCl2 group around the C—C bond. The energy gap between the conformers and the relevant potential barriers has been calculated using the obtained potential dependence of the internal rotation. Plausible conformation of dichloroacetylchloride is discussed on the basis of 35Cl NQR.
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References
L. J. Bellamy and R. L. Williams, J. Chem. Soc., 3465–3468 (1958).
A. Miyake, L. Nakagawa, T. Miyazawa, et al., Spectrochim. Acta, 13, No. 3, 161–167 (1958).
A. J. Woodward and N. Jonathan, J. Phys. Chem., 74, No. 4, 798–805 (1970).
K. Tanabe and S. Saeki, Spectrochim. Acta, 28A, 1083–1097 (1972).
Q. Shen, R. L. Hilderbrandt, and K. Hagen, J. Mol. Struct., 71, 161–169 (1980).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., GAUSSIAN-94W, Revision E.3, Gaussian, Inc., Pittsburgh PA (1995).
J. R. Durig, J. F. Davis, and G. A. Guirgis, J. Raman Spectr., 25, No. 2, 189–198 (1994).
V. A. Bataev and I. A. Godunov, Zh. Fiz. Khim., 74, No. 1, 103–109 (2000).
V. P. Feshin and G. B. Soifer, Zh., Obsch. Khim., 73, No. 8, 1346–1348 (2003).
J. P. Dutasta and J. B. Robert, J. Chem. Soc. Chem. Commun., No. 18, 747/748 (1975).
J. R. Durig, J. B. Robb, II, T. R. Honeycutt, et al., J. Mol. Struct., 348, 213–216 (1995).
G. A. Guirgis, X. Zhu, S. Bell, and J. R. Durig, J. Phys. Chem. A, 105, 363–373 (2001).
P. J. Bray, J. Chem. Phys., 23, No. 4, 703–706 (1955).
G. K. Semin, T. A. Babushkina, and G. G. Yakobson, Application of Nuclear Quadrupole Resonance in Chemistry [in Russian], Khimiya, Leningrad (1972).
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Original Russian Text Copyright © 2006 by G. B. Soifer and V. P. Feshin
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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No.2, pp.376–379, March–April, 2006.
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Soifer, G.B., Feshin, V.P. Molecular structure and conformational transitions of dichloroacetylchloride. J Struct Chem 47, 371–374 (2006). https://doi.org/10.1007/s10947-006-0309-5
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DOI: https://doi.org/10.1007/s10947-006-0309-5