Molecular structures and compositions of trans-1,2-dichlorocyclohexane and trans-1,2-difluorocyclohexane in the gas phase: An electron-diffraction investigation

Journal of Physical Chemistry A

Volumn 110, Issue 5, 2006, Pages 2053-2059

  Richardson, Alan D ^a   Hedberg, Kenneth ^a   Karissa Utzat, Robert ^b   Bohn, K ^b   Duan, Jian Xin ^c   Dolbier Jr , William R ^c  

^a OREGON STATE UNIVERSITY   (United States)

^b UNIVERSITY OF CONNECTICUT   (United States)

^c UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; ROTATIONAL CONSTANTS;

COMPOSITION; CONFORMATIONS; ELECTRON DIFFRACTION; MICROWAVE SPECTROSCOPY; MOLECULAR STRUCTURE;

PARAFFINS;

EID: 33644760697     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055476p     Document Type: Article

References (19)

1. Wiberg, K. B. J. Am. Chem. Soc. 1942, 64, 6387.
2. Richardson, A. D.; Hedberg, K.; Wiberg, K. B. J. Phys. Chem. A 1999, 103, 7709.
3. Wolfe, S. Acc. Chem. Res. 1972, 5, 102.
4. Visser, G. W. M.; Bakker, C. N. M.; Halteren, B. W. v.; Herscheid, J. D. M.; Brinkman, G. A.; Hoekstra, A. Rec. Trav. Chim. 1986, 105, 214.
5. Zefirov, N. S.; Samoshin, V. V.; Subbotin, O. A.; Sergeev, N. M. J. Org. Chem., USSR 1981, 17, 1301.
6. Data reduction: Gundersen, G. and Hedberg, K. J. Chem. Phys. 1969, 51, 2500.
7. Background removal: Hedberg, L. Abstracts of the 5th Austin Symposium on Gas-Phase Molecular Structure; Austin, TX, 1974; p 37.
8. Ross, A. W.; Fink, M.; Hilderbrandt, R. International Table of Crystallography; Kluwer Academic Publishers: Dordrecht, Holland, 1992; Vol. 4, p 245.
9. Hight-Walker, A. R.; Lou, Q.; Bohn, R. K.; Novick, S. E. J. Mol. Struct. 1995, 346, 187.
10. Hedberg, L.; Mills, I. M. J. Mol. Spectrosc. 2000, 203, 82.
11. Hedberg, K.; Iwasaki, M. Acta Crystallogr. 1964, 17, 529.
12. 2, l is a root-mean-square amplitude of vibration, η is a phase shift, and κ is an anharmonicity constant. The A and η values were obtained from the tables of ref 4.
13. 2 is a mean-square amplitude of vibration, r is a centrifugal distortion, K is the perpendicular amplitude correction, a is a harmonic vibration correction for a mode of degeneracy d, and the superscripts refer to temperature.
14. Bartell, L. S. In Molecular Structure by Diffraction Methods; Specialist Periodical Reports; The Chemical Society: London, 1975; Vol 5, Chapter 4.
15. The theoretical values from the B3LYP/cc-aug-pVTZ calculations are not listed in the tables because they were obtained after the structure analyses were essentially finished.
16. Kveseth, K. Acta Chem. Scand., Ser. A 1975, 29, 307.
17. Kveseth, K. Acta Chem. Scand., Ser. A 1974, 28, 482.
18. Friesen, D.; Hedberg, K. J. Am. Chem. Soc. 1980, 102, 3987.
19. Wiberg, K. B.; Hinz, W.; Jarret, R. M.; Aubrecht, K. B. J. Org. Chem. 2005.