Structural and torsional properties of o-cresol and o-cresol-OD as obtained from microwave spectroscopy and ab initio calculations

Journal of Molecular Spectroscopy

Volumn 215, Issue 1, 2002, Pages 58-65

  Welzel, A ^a   Hellweg, A ^a   Merke, I ^a   Stahl, W ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Internal rotation; Microwave spectroscopy; o cresol

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; DEUTERIUM; ELECTRON TRANSITIONS; MICROWAVE SPECTROSCOPY; MOLECULAR STRUCTURE;

INTERNAL ROTATIONS; QUADRUPOLE COUPLING CONSTANTS; QUARTIC CENTRIFUGAL DISTORTION CONSTANTS;

PHENOLS;

EID: 0036026306     PISSN: 00222852     EISSN: None     Source Type: Journal    
DOI: 10.1006/jmsp.2002.8600     Document Type: Article

References (33)

1. Pauling, J. Am. Chem. Soc. 58, 94-98 (1936).
2. N. A. Puttnam, J. Chem. Soc. 985, 5100-5104 (1960).
3. K. U. Ingold and D. R. Taylor, Can. J. Chem. 39, 471-480 (1961).
4. N. L. Allinger, J. J. Maul, and M. J. Hickey, J. Org. Chem. 36, 2747-2751 (1971).
5. J. H. S. Green, D. J. Harrison, and W. Kynaston, Spectrochim. Acta A 27, 2199-2217 (1971).
6. G. L. Carlson and W. G. Fateley, J. Phys. Chem. 77, 1157-1163 (1973).
7. S. A. Kudchadker, R. M. Hedges, and B. J. Zwolinski, J. Mol. Struct. 43, 259-265 (1978).
8. S. A. Kudchadker, R. C. Wilhoit, and B. J. Zwolinski, J. Phys. Chem. 82, 245-246 (1978).
9. J. A. Pople and M. Gordon, J. Am. Chem. Soc. 89, 4253-4261 (1967).
10. J. A. Pople and G. A. Segal, J. Chem. Phys. 44, 3289-3296 (1966).
11. T. Schaefer and K. Chum, Can. J. Chem. 56, 1788-1791 (1978).
12. M. H. Palmer, W. Moyes, and M. Speirs, J. Mol. Struct. 52, 293-307 (1979).
13. K. P. K. Namboodiri, S. Viswanathan, R. Ganesan, and V. C. J. Bhasu, Monatsh. Chem. 113, 949-963 (1982).
14. I. Appel and K. Kleinermanns, Ber. Bunsenges. Phys. Chem. 91, 140-152 (1987).
15. M. Pohl and K. Kleinermanns, Z. Phys. D 8, 385-392 (1988).
16. T. Aota, T. Ebata, and M. Ito, J. Phys. Chem. 93, 3519-3522 (1989).
17. M. Ito, S. Yamamoto, T. Aota, and T. Ebata, J. Mol. Struct. 237, 105-122 (1990).
18. M. Schmitt, Dissertation, Ruprecht-Karls-Universität, Heidelberg, Germany.
19. U. Andresen, H. Dreizler, J. U. Grabow, and W. Stahl, Rev. Sci. Instrum. 61, 3694-3699 (1990).
20. I. Merke, W. Stahl, and H. Dreizler, Z. Naturforsch. A 49, 490-496 (1993).
21. H. Hartwig and H. Dreizler, Z. Naturforsch. A 51, 923-932 (1996).
22. J. Kraitchman, Am. J. Phys. 21, 17-24 (1953).
23. V. W. Laurie and D. R. Herschbach, J. Chem. Phys. 37, 1687-1693 (1962).
24. T. Bruhn and H. Maeder, J. Mol. Spectrosc. 200, 151-161 (2000).
25. T. Bruhn and W. Stahl, J. Mol. Spectrosc. 202, 272-280 (2000).
26. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, J. A. Petersson, G. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Fotesman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Reploge, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Polple, "Revision C.3." Gaussian Inc., Pittsburgh, PA, 1995.
27. B. P. van Eijck, J. Mol. Spectrosc. 91, 348-362 (1982).
28. N. Hansen, H. Mäder, and T. Bruhn, Mol. Phys. 97, 587-595 (1999).
29. J. Susskind, J. Chem. Phys. 53, 2492-2501 (1970).
30. S. Maiti, A. I. Jaman, and R. N. Nandi, J. Mol. Spectrosc. 177, 29-33 (1996).
31. K. P. R. Nair, J. Mol. Struct. 477, 251-254 (1999).
32. H. D. Rudolph, K. Walzer, and I. Krutzik, J. Mol. Spectrosc. 47, 314-339 (1973).
33. B. Wilde, "Staatsexamen." RWTH, Aachen, 1997.