Structure of the indole-benzene dimer revisited

Journal of Physical Chemistry A

Volumn 115, Issue 34, 2011, Pages 9485-9492

  Biswal, Himansu S ^a   Gloaguen, Eric ^a   Mons, Michel ^a   Bhattacharyya, Surjendu ^b   Shirhatti, Pranav R ^b   Wategaonkar, Sanjay ^b  

^a DIF   (France)

^b TATA INSTITUTE OF FUNDAMENTAL RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

DFT METHOD; DISSOCIATION ENERGIES; DOUBLE-RESONANCE SPECTROSCOPY; EXPERIMENTAL DATA; EXPERIMENTAL TECHNIQUES; FUNCTIONALS; HYDROGEN-BONDED COMPLEXES; INTERMEDIATE STRUCTURES; IR SPECTRUM; MOLECULAR PLANES; QUANTUM CHEMICAL CALCULATIONS; RED SHIFT; STRUCTURAL ASSIGNMENTS; THEORETICAL INVESTIGATIONS; TILT ANGLE;

BENZENE; DISPERSIONS; DISSOCIATION; QUANTUM CHEMISTRY; ULTRAVIOLET SPECTROSCOPY;

DIMERS;

BENZENE; INDOLE; INDOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; ELECTRON; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; PHYSICAL CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS; X RAY PHOTOELECTRON SPECTROSCOPY;

BENZENE; CHEMISTRY, PHYSICAL; DIMERIZATION; ELECTRONS; HYDROGEN BONDING; INDOLES; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHOTOELECTRON SPECTROSCOPY; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS;

EID: 80052214542     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1119684     Document Type: Article

References (54)

1. Griffiths-Jones, S. R.; Searle, M. S. J. Am. Chem. Soc. 2000, 122, 8350
2. Kannan, N.; Vishveshwara, S. Protein Eng. 2000, 13, 753
3. Meyer, E. A.; Castellano, R. K.; Diederich, F. Angew. Chem., Int. Ed. 2003, 42, 1210
4. Khakshoor, O.; Demeler, B.; Nowick, J. S. J. Am. Chem. Soc. 2007, 129, 5558
5. Jager, M.; Deechongkit, S.; Koepf, E. K.; Nguyen, H.; Gao, J. M.; Powers, E. T.; Gruebele, M.; Kelly, J. W. Biopolymers 2008, 90, 751
6. Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe, K. J. Am. Chem. Soc. 2002, 124, 104
7. Sinnokrot, M. O.; Valeev, E. F.; Sherrill, C. D. J. Am. Chem. Soc. 2002, 124, 10887
8. Chipot, C.; Jaffe, R.; Maigret, B.; Pearlman, D. A.; Kollman, P. A. J. Am. Chem. Soc. 1996, 118, 11217
9. Gloaguen, E.; Valdes, H.; Pagliarulo, F.; Pollet, R.; Tardivel, B.; Hobza, P.; Piuzzi, F.; Mons, M. J. Phys. Chem. A 2010, 114, 2973
10. Scheiner, S.; Kar, T.; Pattanayak, J. J. Am. Chem. Soc. 2002, 124, 13257
11. Steiner, T.; Koellner, G. J. Mol. Biol. 2001, 305, 535
12. Braun, J. E.; Grebner, T. L.; Neusser, H. J. J. Phys. Chem. A 1998, 102, 3273
13. Braun, J.; Neusser, H. J.; Hobza, P. J. Phys. Chem. A 2003, 107, 3918
14. Munoz, M. A.; Ferrero, R.; Carmona, C.; Balón, M. Spectrochim. Acta, Part A 2004, 60, 193
15. Geng, Y.; Takatani, T.; Hohenstein, E. G.; Sherrill, C. D. J. Phys. Chem. A 2010, 114, 3576
16. Hobza, P.; Selzle, H. L.; Schlag, E. W. J. Chem. Phys. 1990, 93, 5893
17. Arunan, E.; Gutowsky, H. S. J. Chem. Phys. 1993, 98, 4294
18. Hobza, P.; Selzle, H. L.; Schlag, E. W. J. Am. Chem. Soc. 1994, 116, 3500
19. Wang, W. Z.; Pitoňák, M.; Hobza, P. ChemPhysChem 2007, 8, 2107
20. Tran-Duc, T.; Thamwattana, N.; Cox, B. J.; Hill, J. M. Math. Mech. Solids 2010, 15, 782
21. van der Avoird, A.; Podeszwa, R.; Szalewicz, K.; Leforestier, C.; van Harrevelt, R.; Bunker, P. R.; Schnell, M.; von Helden, G.; Meijer, G. Phys. Chem. Chem. Phys. 2010, 12, 8219
22. Jurečka, P.; Šponer, J.; Černý, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985
23. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. C 2008, 112, 4061
24. Kannemann, F. O.; Becke, A. D. J. Chem. Theory Comput. 2010, 6, 1081
25. Mackie, I. D.; DiLabio, G. A. Phys. Chem. Chem. Phys. 2010, 12, 6092
26. Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. J. Chem. Phys. 2010, 132 144104
27. Columberg, G.; Bauder, A. J. Chem. Phys. 1997, 106, 504
28. Grimme, S. J. Comput. Chem. 2004, 25, 1463
29. Grimme, S. J. Comput. Chem. 2006, 27, 1787
30. Grimme, S.; Antony, J.; Schwabe, T.; Mück-Lichtenfeld, C. Org. Biomol. Chem. 2007, 5, 741
31. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 289
32. Schwabe, T.; Grimme, S. Acc. Chem. Res. 2008, 41, 569
33. DiLabio, G. A. Chem. Phys. Lett. 2008, 455, 348
34. Mackie, I. D.; DiLabio, G. A. J. Phys. Chem. A 2008, 112, 10968
35. Johnson, E. R.; Mackie, I. D.; DiLabio, G. A. J. Phys. Org. Chem. 2009, 22, 1127
36. Gloaguen, E.; Pollet, R.; Piuzzi, F.; Tardivel, B.; Mons, M. Phys. Chem. Chem. Phys. 2009, 11, 11385
37. Gloaguen, E.; de Courcy, B.; Piquemal, J. P.; Pilmé, J.; Parisel, O.; Pollet, R.; Biswal, H. S.; Piuzzi, F.; Tardivel, B.; Broquier, M.; Mons, M. J. Am. Chem. Soc. 2010, 132, 11860
38. Biswal, H. S.; Shirhatti, P. R.; Wategaonkar, S. J. Phys. Chem. A 2009, 113, 5633
39. Meenakshi, P. S.; Biswas, N.; Wategaonkar, S. J. Chem. Phys. 2002, 117, 11146
40. Tkatchenko, A.; DiStasio, R. A.; Head-Gordon, M.; Scheffler, M. J. Chem. Phys. 2009, 131 094106
41. Pitoňák, M.; Hesselmann, A. J. Chem. Theory Comput. 2010, 6, 168
42. Ahlrichs, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Chem. Phys. Lett. 1989, 162, 165
43. 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.; Bakken, V.; 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 D.1; Gaussian, Inc.: Wallingford, CT, 2005.
44. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
45. Dian, B. C.; Longarte, A.; Zwier, T. S. J. Chem. Phys. 2003, 118, 2696
46. Korter, T. M.; Pratt, D. W.; Küpper, J. J. Phys. Chem. A 1998, 102, 7211
47. Dauster, I.; Rice, C. A.; Zielke, P.; Suhm, M. A. Phys. Chem. Chem. Phys. 2008, 10, 2827
48. Matsumoto, Y.; Honma, K. J. Chem. Phys. 2009, 130 054311
49. Matsumoto, Y.; Honma, K. J. Chem. Phys. 2007, 127 184310
50. Biswal, H. S.; Shirhatti, P. R.; Wategaonkar, S. J. Phys. Chem. A 2010, 114, 6944
51. Biswal, H. S.; Wategaonkar, S. J. Phys. Chem. A 2010, 114, 5947
52. Pratt, D. W. Annu. Rev. Phys. Chem. 1998, 49, 481
53. Kang, C.; Pratt, D. W. Int. Rev. Phys. Chem. 2005, 24, 1
54. Arunan, E.; Dev, S.; Mandal, P. K. Appl. Spectrosc. Rev. 2004, 39, 131