Conformational Stability of Propenoyl Bromide from Temperature-Dependent Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r 0 Structural Parameters of the Propenoyl Halides (F, Cl, Br)

Structural Chemistry

Volumn 14, Issue 2, 2003, Pages 199-210

  Durig, James R ^b   Shen, Shiyu ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b NONE

Author keywords

ab initio calculations; Conformational stability; FT IR spectra; Propenoyl halides; r 0 structural parameters

Indexed keywords

BROMINE DERIVATIVE; CARBONYL DERIVATIVE; CHLORINE; FLUORINE; HALIDE; KRYPTON; PROPENOYL BROMIDE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATION; CRYSTALLOID; ELECTRON DIFFRACTION; ENTHALPY; GEOMETRY; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; STRUCTURE ANALYSIS; TEMPERATURE DEPENDENCE;

EID: 1642455900     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1022146701017     Document Type: Article

References (25)

1. Durig, J. R.; Berry, R. J.; Groner, P. J. Chem. Phys. 1987, 87, 6303.
2. Bulanin, M. O. J. Mol. Struct. 1973, 19, 59.
3. van der Veken, B. J.; De Munck, F. R. J. Chem. Phys. 1992, 97, 3060.
4. Herrebout, W. A. et al. J. Phys. Chem. 1995, 99, 578.
5. Bulanin, M. O. J. Mol. Struct. 1995, 347, 73.
6. Herrebout, W. A.; van der Veken, B. J. J. Phys. Chem. 1996, 100, 9671.
7. Durig, J. R.; Li, Y.; Jin, Y. Chem. Phys. 1996, 213, 181.
8. Durig, J. R.; Li, Y.; Jin, Y. Mol. Phys. 1997, 91, 421.
9. Keirns, J. J.; Curl, R. F., Jr. J. Chem. Phys. 1968, 48, 3773.
10. Kewley, R.; Hemphill, D. C.; Curl, R. F., Jr. Mol. Spectrosc. 1972, 44, 443.
11. Frisch, M. J. et al. GAUSSIAN 98 (Revision B.3), Gaussian Inc., Pittsburgh, PA, 1998.
12. Pulay, P. Mol. Phys. 1969, 17, 197.
13. Guirgis, G. A. et al. J. Phys. Chem. A 2000, 104, 4383.
14. Frisch, M. J. et al. J. Chem. Phys. 1986, 84, 531.
15. Amos, R. D. Chem. Phys. Lett. 1986, 124, 376.
16. Polavarapu, P. L. J. Phys. Chem. 1990, 94, 8106.
17. Chantry, G. W. In The Roman Effect, Vol. 1 Anderson, A. Ed.; Marcel Dekker, New York, 1971; Chap. 2.
18. van der Veken, B. J. et al. J. Phys. Chem. A 1999, 103, 1976.
19. Durig, J. R. In Advances in Molecular Structure Research, Vol. 6; Hargittai, M.; Hargittai, I. Eeds.; JAI Press: Stanford, CT, 2000.
20. McKean, D. C. J. Chem. Phys. 1983, 79, 2095.
21. Guirgis, G. A.; Zhu, X.; Durig, J. R. Struct. Chem. 1999, 10, 445.
22. Villamanan, R. M. et al. J. Mol. Spectrosc. 1995, 171, 223.
23. Durig, J. R.; Zhu, X.; Shen, S. J. Mol. Struct. 2000, 570, 1.
24. Hagen, K.; Hedberg, K.; J. Amer. Chem. Soc. 1984, 106, 6150.
25. Galabov, B. et al J. Phys. Chem. 2002, in press.