The molecular structure, conformation, potential to internal rotation and force field of 2-chloro-2,2-difluoroacetamide applying gas electron diffraction, quantum chemical calculations and two different methods of vibrational corrections

Journal of Molecular Structure

Volumn 485-486, Issue , 1999, Pages 97-114

  Gundersen, S ^a   Novikov, V P ^b   Samdal, S ^a   Seip, R ^a   Shorokhov, D J ^a   Sipachev, V A ^b  

^a UNIVERSITY OF OSLO   (Norway)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

2 Chloro 2,2 difluoroacetamide; Conformation; Potential to internal rotation; Quantum chemical calculations; Structure

Indexed keywords

ACETAMIDE DERIVATIVE; AMMONIUM DERIVATIVE; CARBON; CHLORIDE; CHLOROFLUOROCARBON; NITROGEN; OXYGEN;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATION; CONTROLLED STUDY; ELECTRON DIFFRACTION; FORCE; PREDICTION; QUANTUM CHEMISTRY; ROTATION; VIBRATION;

EID: 0033543213     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(99)00088-5     Document Type: Article

References (42)

1. S. Samdal, R. Seip, J. Mol. Struct. 52 (1979) 195.
2. S. Samdal, R. Seip, J. Mol. Struct. 62 (1980) 131.
3. M. Hargittai, S. Samdal, R. Seip, J. Mol. Struct. 71 (1981) 147.
4. L. Fernholt, S. Samdal, R. Seip, J. Mol. Struct. 72 (1981) 217.
5. S. Samdal, R. Seip, J. Mol. Struct. 413/414 (1997) 423.
6. S. Gundersen, S. Samdal, R. Seip, D.J. Shorokhov, T.G. Strand, J. Mol. Struct. 445 (1998) 229.
7. S. Gundersen, S. Samdal, R. Seip, D.J. Shorokhov, submitted.
8. K.-M Marstokk, H. Møllendal, S. Samdal, J. Mol. Struct. 376 (1996) 11.
9. K.-M Marstokk, H. Møllendal, S. Samdal, Acta Chem. Scand. 50 (1996) 845.
10. K.-M Marstokk, H. Møllendal, J. Mol. Struct. 22 (1974) 287.
11. S. Samdal, J. Mol. Struct. 440 (1998) 165.
12. R.J. Kurland, E.B. Wilson, J. Chem. Phys. 27 (1957) 585.
13. C.C. Costain, J.M. Dowling, J. Chem. Phys. 32 (1960) 158.
14. E. Hirota, R. Sugisaki, C.J. Nielsen, G.O. Sørensen, J. Mol. Spectrosc. 49 (1974) 251.
15. R.D. Brown, P.D. Godfrey, B. Kleibömer, J. Mol. Spectrosc. 124 (1987) 34.
16. G. Fogarasi, P.G. Szalay, J. Phys. Chem., A. 101 (1997) 1400.
17. M. Kitano, K. Kuchitsu, Bull. Chem. Soc. Jpn. 46 (1973) 3048.
18. T. Koijima, E. Yano, K. Nakagawa, S. Tsunekawa, J. Mol. Spectrosc. 122 (1987) 408.
19. M.W. Wong, K.B. Wiberg, J. Phys. Chem. 96 (1992) 668.
20. T. Ottersen, Acta Chem, Scand. A29 (1975) 939.
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J. A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Anders, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Brinkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzales, J.A. Pople, GAUSSIAN 94 (Revision D.2) Gaussian, Inc., Pittsburgh PA, 1995.
22. L. Hedberg, I.M. Mills, J. Mol. Spectrosc. 160 (1993) 117.
23. V.A. Sipachev, J. Mol. Struct. 121 (1985) 143.
24. V.P. Novikov, V.A. Sipachev, E.I. Kulikova, L.V. Vilkov, J. Mol. Struct. 301 (1993) 29.
25. S. Gundersen, T.G. Strand, J. Appl. Cryst. 29 (1996) 638.
26. S. Gundersen, T.G. Strand, H.V. Volden, J. Appl. Cryst. 25 (1992) 409.
27. B. Andersen, H.M. Seip, T.G. Strand, R. Stølevik, Acta Chem.Scand. 23 (1969) 3224.
28. A.W. Ross, M. Fink, R. Hilderbrandt, in: A.J.C. Wilson (Ed.), International Tables for X-ray Crystallography, C, Kluwer Academic, Dordrecht, 1992.
29. K. Kuchitsu, Bull. Chem. Soc. Jpn. 40 (1967) 498.
30. K. Kuchitsu, Y. Morino, Bull. Chem. Soc. Jpn. 38 (1965) 1827.
31. K. Kuchitsu, S.J. Cyvin, in: S.J. Cyvin (Ed.), Molecular Structure and Vibration, Elsevier, Amsterdam, 1972 Chapter 12.
32. A.G. Robiette, in: G.A. Sim, L.E. Sutton (Eds.), Molecular Structure by Diffraction Methods, I, The Chemistry Society, London, 1973 Specialist Periodical Report; Chapter 4.
33. L. Pauling, The Nature of the Chemical Bond, 3, Cornell University Press, Ithaca, NY, 1960.
34. B. Kalyanaraman, L.D. Kispert, J.L. Atwood, J. Cryst. Mol. Struct. 6 (1976) 311.
35. H. Bent, J. Chem. Phys. 32 (1960) 1582.
36. D.O. Hughes, R.W.H. Small, Acta Cryst. B28 (1972) 2520.
37. M. Kitano, K. Kuchitsu, Bull. Chem. Soc. Jpn. 47 (1974) 67.
38. M. Kitano, K. Kuchitsu, Bull. Chem. Soc. Jpn. 47 (1974) 631.
39. G.A. Jeffrey, J.R. Ruble, R.K. McMullan, D.J. DeFrees, J.S. Binkley, J.A. Polple, Acta Cryst. B36 (1980) 2292.
40. M. Kitano, T. Fukuyama, K. Kuchitsu, Bull. Chem. Soc. Jpn. 46 (1973) 384.
41. M. Hashimoto, K. Hamada, K. Mano, Bull. Chem. Soc. Jpn. 60 (1987) 1924.
42. B. Kalyanaraman, L.D. Kispert, J.L. Atwood, Acta Cryst. B34 (1978) 1131.