Intramolecular hydrogen bonding in the S1(ππ*) excited state of anthranilic acid and salicylic acid: TDDFT calculation of excited-state geometries and infrared spectra

Journal of Physical Chemistry A

Volumn 108, Issue 49, 2004, Pages 10917-10922

  Sobolewski, Andrzej L ^a   Domcke, Wolfgang ^b  

^a INSTITUTE OF PHYSICS   (Poland)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLIC ACIDS; GROUND STATE; HARMONIC ANALYSIS; INFRARED SPECTROSCOPY; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTONS;

ANTHRANILIC ACID; ELECTRONIC EXCITATION; INTRAMOLECULAR HYDROGEN BOND; SALICYLIC ACID;

HYDROGEN BONDS;

EID: 10844252211     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046428s     Document Type: Article

References (23)

1. Weller, A. Prog React. Kinet. Mech. 1961, 1, 187.
2. Heimbrook, L.; Kenny, J. E.; Kohler, B. E.; Scott, G. W. J. Phys. Chem. 1983, 87, 280.
3. Nagaoka, S.; Nagashima, U. Chem. Phys. 1989, 206, 353.
4. Bisht, P. B.; Petek, H.; Yoshihara, K.; Nagashima, U. J. Chem. Phys. 1995, 103, 5290.
5. Lahmani, F.; Zehnacker-Rentien, A. J. Phys. Chem. A 1997, 101, 6141.
6. Yahagi, T.; Fujii, A.; Ebata, T.; Mikami, N. J. Phys. Chem. A 2001, 105, 10673.
7. Sobolewski, A. L.; Domcke, W. Chem. Phys. 1995, 184, 115.
8. Vener, M. V.; Scheiner, S. J. Phys. Chem. 1995, 99, 642.
9. Sobolewski, A. L.; Domcke, W. Phys. Chem. Chem. Phys. 1999, 1, 3065.
10. Zwier, T. S. Annu. Rev. Phys. Chem. 1996, 47, 205.
11. Mikami, N. Bull. Chem. Soc. Jpn. 1995, 68, 683.
12. Southern, D. A.; Levy, D. H.; Florio, G. M.; Longarte, A.; Zwier, T. S. J. Phys. Chem. A 2003, 107, 4032.
13. Stears, J. A.; Das, A.; Zwier, T. S. Phys. Chem. Chem. Phys. 2004, 6, 2605.
14. Sobolewski, A. L.; Domcke, W. J. Phys. Chem. A 1999, 103, 4494.
15. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
16. Wiberg, K. B.; Stratman, R. E.; Frisch, M. J. Chem. Phys. Lett. 1998, 297, 60.
17. van Caillie, C.; Amos, R. D. Chem. Phys. Lett. 2000, 317, 159.
18. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433.
19. Hutter, J. J. Chem. Phys. 2003, 118, 3928.
20. Becke, A. D. J. Chem. Phys. 1993, 99, 5648.
21. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
22. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
23. OH = 1.0-1.5 Å, it varies by less than 0.5 kcal/mol.