Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

Journal of Computational Chemistry

Volumn 30, Issue 16, 2009, Pages 2723-2727

  Liu, Yufang ^a   Ding, Junxia ^a   Liu, Ruiqiong ^a   Shi, Deheng ^a   Sun, Jinfeng ^a  

^a HENAN NORMAL UNIVERSITY   (China)

Author keywords

Excited state; Hydrogen bond strengthening; Hydrogen bonding dynamics; IVR; TDDFT

Indexed keywords

DFT AND TDDFT; EXPERIMENTAL STUDIES; FLUORENONES; GEOMETRIC STRUCTURE; HYDROGEN BONDING DYNAMICS; HYDROGEN BONDINGS; HYDROGEN-BONDED COMPLEXES; INFRARED SPECTRUM; INTERMOLECULAR HYDROGEN BONDS; IR SPECTRUM; IVR; METHANOL MOLECULES; PHOTOPHYSICS; TDDFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

BINDING SITES; COMPLEXATION; DENSITY FUNCTIONAL THEORY; ELECTRIC CURRENTS; ELECTRONIC STATES; EXCITED STATES; HYDROGEN; INFRARED SPECTROSCOPY; KETONES; METHANOL; STRENGTHENING (METAL);

HYDROGEN BONDS;

9 FLUORENONE; 9-FLUORENONE; FLUORENE DERIVATIVE; METHANOL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY;

ELECTRONS; FLUORENES; HYDROGEN BONDING; METHANOL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED;

EID: 70349911843     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21297     Document Type: Article

References (51)

1. Pines, E.; Pines, D.; Ma, Y. Z.; Fleming, G. R. ChemPhysChem 2004, 5, 1315.
2. Zhang, H.; Smith, S. C. J Theor Comput Chem 2007, 6, 789.
3. Zhao, G.-J.; Han, K.-L. Biophys J 2008, 94, 38.
4. Zhang, H.; Zhu, R.-S.; Wang, G.-J.; Han, K.-L.; He, G.-Z.; Lou, N.-Q. J Chem Phys 1999, 110, 2922.
5. Yan, W. Z.; Zhang, L. D.; Xie, D. Q.; Zeng, J. J Phys Chem B 2007, 111, 14055.
6. Zeng, J.; Xie, D.-Q. J Comput Chem 2004, 25, 813.
7. Zhao, G.-J.; Han, K.-L. J Phys Chem A 2007, 111, 2469.
8. Zhao, G.-J.; Han, K.-L. J Phys Chem A 2007, 111, 9218.
9. Zhao, G.-J.; Han, K.-L. ChemPhysChem 2008, 9, 1842.
10. Zhao, G.-J.; Liu, J.-Y.; Zhou, L.-C.; Han, K.-L. J Phys Chem B 2007, 111, 8940.
11. Zhou, L.-C.; Liu, J.-Y.; Zhao, G.-J.; Shi, Y.; Peng, X.-J.; Han, K.-L. Chem Phys 2007, 333, 179.
12. Zhao, G.-J.; Han, K.-L. J Comput Chem 2008, 29, 2010.
13. Liu, Y.; Ding, J.; Shi, D.; Sun, J. J Phys Chem A 2008, 112, 6244.
14. Jamison, J. L.; Davenport, L.; Williams, B. W. Chem Phys Lett 2006, 422, 30.
15. Biczók, L.; Bérces, T.; Linschitz, H. J Am Chem Soc 1997, 119, 11071.
16. Biczók, L. Bérces, T.; Inoue, H. J Phys Chem A 1999, 103, 3837.
17. Matsushita, Y.; Ichimura, T.; Hikida, T. Chem Phys Lett 2002, 360, 65.
18. Matsushita, Y.; Hikida, T. Chem Phys Lett 1998, 290, 349.
19. Hirai, S.; Banno, M.; Ohta, K.; Palit, D. K.; Tominaga, K. Chem Phys Lett 2007, 450, 44.
20. Sobolewski, A. L.; Domcke, W. J Phys Chem A 2007, 111, 11725.
21. Sobolewski, A. L.; Domcke, W. J Phys Chem A 2004, 108, 10917.
22. Sobolewski, A. L.; Domcke, W. Phys Chem Chem Phys 2004, 6, 2763.
23. Zhao, G.-J.; Han, K.-L.; Lei, Y.-B.; Dou, Y. J Chem Phys 2007, 127, 094307.
24. Zhao, G.-J.; Liu, Y.-H.; Han, K.-L.; Dou, Y. Chem Phys Lett 2008, 453, 29.
25. Zhao, G.-J.; Han, K.-L. J Chem Phys 2007, 127, 024306.
26. Zhao, G.-J.; Chen, R.-K.; Sun, M.-T.; Li, G.-Y.; Liu, J.-Y.; Gao, Y.-L.; Han, K.-L.; Yang, X.-C.; Sun, L. Chem Eur J 2008, 14, 6935.
27. Han, K.-L.; He, G.-Z. J Photochem Photobiol C 2007, 8, 55.
28. Chai, S.; Zhao, G.-J.; Song, P.; Yang, S.-Q.; Liu, J.-Y.; Han, K.-L. Phys Chem Chem Phys 2009, 10.1039/B816589K. [E-pub ahead of print]
29. Zhao G.-J. Han K.-L. Photochemistry Research Progress (ISBN: 978-1-60456-568-3)
30. Sánchez, A.; Gutierrez, S. J. Nova Science Publishers, Inc.: New York, 2008; Chapter 5.
31. Wan, S.-B.; Liu, S.-S.; Zhao, G.-J.; Chen, M.-D.; Han, K.-L.; Sun, M.-T. Biophys Chem 2007, 129, 218.
32. Chen, R.-K.; Zhao, G.-J.; Yang, X.-C.; Jiang, X.; Liu, J.-F.; Tian, H.-N.; Gao, Y.; Han, K.-L.; Sun, M.-T.; Sun, L. J Mol Struct 2008, 876, 102.
33. Zhou, L.-C.; Zhao, G.-J.; Liu, J.-F.; Han, K.-L.; Wu, Y.-K.; Peng, X.-J.; Sun, M.-T. J Photochem Photobiol A 2007, 187, 305.
34. Peng, X.-J.; Wu, Y.-K.; Fan, J.-L.; Tian, M.-Z.; Han, K.-L. J Org Chem 2005, 70, 10524.
35. Zhao, G.-J.; Han, K.-L. J Phys Chem A 2009, 10.1021/jp8083666. [E-pub ahead of print]
36. Nakajima, S.; Sumimoto, M.; Nakao, Y.; Sato, H.; Sakaki, S.; Osakada, K. Organometallics 2005, 24, 4029.
37. Imabayashi, T.; Fujiwara, Y.; Nakao, Y.; Sato, H.; Sakaki, S. Organometallics 2005, 24, 2129.
38. Ohnishi, Y. Y.; Nakao, Y.; Sato, H.; Sakaki, S. Organometallics 2006, 25, 3352.
39. Saito, K.; Nakao, Y.; Sato, H.; Sakaki, S. J Phys Chem A 2006, 110, 9710.
40. Ray, M.; Nakao, Y.; Sato, H.; Sakaba, H.; Sakaki, S. J Am Chem Soc 2006, 128, 11927.
41. Ray, M.; Nakao, Y.; Sato, H.; Sakaki, S. Organometallics 2006, 26, 4413.
42. Becke, A. D. J Chem Phys 1993, 98, 5648.
43. Furche, F.; Ahlrichs, R. J Chem Phys 2002, 117, 7433.
44. Schäfer, A.; Huber, C.; Ahlrichs, R. J Chem Phys 1994, 100, 5829.
45. Ahlrichs, R.; Bär, M.; Horn, H.; Kölmel, C. Chem Phys Lett 1989, 162, 165.
46. Furche, F.; Ahlrichs, R.; Wachsmann, C.; Weber, E.; Sobanski, A.; Vogtle, F.; Grimme, S. J Am Chem Soc 2000, 122, 1717.
47. Furche, F.; Ahlrichs, R. J Am Chem Soc 2002, 124, 3804.
48. Deglmann, P.; Furche, F.; Ahlrichs, R. Chem Phys Lett 2002, 362, 511.
49. Weigend, F.; Furche, F.; Ahlrichs, R. J Chem Phys 2003, 119, 12753.
50. Deglmann, P.; Furche, F.; Ahlrichs, R. Chem Phys Lett 2004, 384, 103.
51. Rappoport, D.; Furche, F. J Am Chem Soc 2004, 126, 1277.