Rotationally resolved electronic spectra of 2- And 3-methylanisole in the gas phase: A Study of methyl group internal rotation

Journal of Physical Chemistry B

Volumn 110, Issue 40, 2006, Pages 19914-19922

  Alvarez Valtierra, Leonardo ^a   Yi, John T ^a   Pratt, David W ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; CRYSTAL ATOMIC STRUCTURE; HAMILTONIANS; MOLECULAR BEAMS; MOLECULAR ORIENTATION; SPECTRUM ANALYSIS;

ELECTRONIC SPECTRA; METHYLANISOLE; PLANAR HEAVYATOM STRUCTURES; TORSIONAL BANDS;

AROMATIC COMPOUNDS;

EID: 33750380322     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062050h     Document Type: Article

References (25)

1. (a) Kemp, J. D.; Pitzer, K. S. J. Chem. Phys. 1936, 4, 749.
2. (b) Kemp, J. D.; Pitzer, K. S. J. Am. Chem. Soc. 1937, 59, 276.
3. Pophristic, V.; Goodman, L. Nature 2001, 411, 565 and references therein.
4. For a review, see Spangler, L. H.; Pratt, D. W. In Jet Spectroscopy and Molecular Dynamics; Hollas, J. M., Phillips, D., Eds.; Chapman & Hall: London, 1995; pp 366-398 and references therein.
5. Borst, D. R.; Pratt D. W. J. Chem. Phys. 2000, 113, 3658.
6. Ribblett, J. W.; Sinclair, W. E.; Borst, D. R.; Yi, J. T.; Pratt, D. W. J. Phys. Chem. A. 2006, 110, 1478.
7. Breen, P. J.; Bernstein, E. R.; Secor, H. V.; Seeman, J. I. J. Am. Chem. Soc. 1989, 111, 1958.
8. Ichimura, T.; Suzuki, T. J. Photochem. Photobiol., C 2000, 1, 79.
9. Kojima, H.; Miyake, K.; Sakeda, K.; Suzuki, T.; Ichimura, T.; Tanaka, N.; Negishi, D.; Takayanagi, M.; Hanazaki, I. J. Mol. Struct. 2003, 665, 185.
10. Kinoshita, S.; Kojima, H.; Suzuki, T.; Ichimura, T.; Yoshida, K.; Sakai, M.; Fujii, M. Phys. Chem. Chem. Phys. 2001, 3, 4889.
11. Nakai, H.; Kawai, M. J. Chem. Phys. 2000, 113, 2168.
12. Del Rio, A.; Boucekkine, A.; Meinnel, J. J. Comput. Chem. 2003, 24, 2093.
13. Majewski, W. A.; Pfanstiel, J. F.; Plusquellic, D. F.; Pratt, D. W. In Laser Techniques in Chemistry, Rizzo, T. R., Myers, A. B., Eds.; J. Wiley & Sons: New York, 1995; p 101.
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision A.l; Gaussian, Inc.: Pittsburgh, PA, 2003.
15. Plusquellic, D. F. Jb95 Spectral fitting program; NIST: Gaithersburg, MD. http://physics.nist.gov/jb95.
16. (a) Tan, X.-Q.; Majewski, W. A.; Plusquellic, D. F. Pratt, D. W.; Meerts, W. L. J. Chem. Phys. 1989, 90, 2521.
17. (b) Tan, X.-Q.; Majewski, W. A.; Plusquellic, D. F.; Pratt, D. W. J. Chem. Phys. 1991, 94, 7721.
18. Herschbach, D. R. J. Chem. Phys. 1959, 31, 91.
19. Watson, J. K. G. In Vibrational Spectra and Structure; Durig, J. R., Ed.; Elsevier: Amsterdam, The Netherlands, 1977; Vol. 6, p 1.
20. Cvitas, T.; Hollas, J. M.; Kirby, G. H. Mol. Phys. 1970, 19, 305.
21. Eisenhardt, C. G.; Pietraperzia, G.; Becucci, M. Phys. Chem. Chem. Phys. 2001, 3, 1407.
22. Gordy, W.; Cook, R. L. Microwave Molecular Spectra; John Wiley & Sons: New York, 1984; p 570.
23. That the barriers to internal rotation might be different in different electronic states was first proposed by Hehre, W. J.; Pople, J. A.; Devaquet, A. J. P. J. Am. Chem. Soc. 1976, 98, 664. See also ref 22.
24. For a complete summary of methyl group barrier heights in aromatic molecules, see Zhao, Z.-Q.; Parmenter, C. S.; Moss, D. B.; Bradley, A. J.; Knight, A. E. W.; Owens, K. G. J. Chem. Phys. 1992, 96, 6362 and references therein.
25. -1.