Gigantic blue shift of the H-Ar stretch vibration in φ hydrogen-bonded C2H2 ⋯ HArCCF complex

Journal of Physical Chemistry A

Volumn 113, Issue 17, 2009, Pages 5235-5239

  Cheng, Jianbo ^a,c   Wang, Yilei ^b   Li, Qingzhong ^a   Liu, Zhenbo ^a   Li, Wenzuo ^a   Gong, Baoan ^a  

^a YANTAI UNIVERSITY   (China)

^b TSINGHUA UNIVERSITY   (China)

^c Jilin University   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; BLUE SHIFT; ENERGY DECOMPOSITION; FREQUENCY SHIFT; HARMONIC VIBRATIONAL FREQUENCIES; HYDROGEN-BONDED COMPLEXES; IR INTENSITIES; NATURAL BOND ORBITAL ANALYSIS; QUANTUM CHEMICAL CALCULATIONS; RED SHIFT; STRETCH VIBRATIONS; STRUCTURE AND PROPERTIES;

ACETYLENE; HYDROGEN; HYDROGEN BONDS; LIGHTING; POTENTIAL ENERGY; QUANTUM CHEMISTRY; TWO DIMENSIONAL;

COMPLEXATION;

ACETYLENE; ARGON; HYDROGEN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY; VIBRATION;

ACETYLENE; ARGON; COMPUTER SIMULATION; HYDROGEN; HYDROGEN BONDING; MODELS, CHEMICAL; QUANTUM THEORY; VIBRATION;

EID: 65649107292     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9000175     Document Type: Article

References (38)

1. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: New York, 1997.
2. Li, Q. Z.; An, X. L.; Gong, B. A.; Cheng, J. B. Vib. Spectrosc. 2008, 46, 28.
3. Karpfen, A.; Kryachko, E. S. J. Phys. Chem. A 2003, 707, 9724.
4. Li, Q. Z.; Liu, H. P.; An, X. L.; Gong, B. A.; Cheng, J. B. J. Mol. Struct. (Theochem) 2008, 861, 14.
5. Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253.
6. Scheiner, S.; Kar, T. J. Phys. Chem. A 2002, 106, 1784.
7. Li, X. S.; Liu, L.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 9639.
8. Joseph, J.; Jemmis, E. D. J. Am. Chem. Soc. 2007, 129, 4620.
9. Grochala, W. Chem. Soc. Rev. 2007, 36, 1632.
10. McDowell, S. A. C. Curr. Org. Chem. 2006, 10, 791.
11. Tsivion, E.; Zilberg, S.; Gerber, R. B. Chem. Phys. Lett. 2008, 460, 23.
12. Khriachtchev, L.; Pettersson, M.; Runeberg, N.; Lundell, J.; Rasanen, M. Nature (London) 2000, 406, 874.
13. Cohen, A.; Lundell, J.; Gerber, R. B. J. Chem. Phys. 2003, 119, 6415.
14. Sethi, A.; Deb, B. M. India J. Chem. 2007, 46A, 1565.
15. Nemukhin, A. V.; Grigorenko, B. L.; Khriachtchev, L.; Tanskanen, H.; Pettersson, M.; Rasanen, M. J. Am. Chem. Soc. 2002, 124, 10706.
16. Tanskanen, H.; Johansson, S.; Lignell, A.; Khriachtchev, L.; Raasaanen, M. J. Chem. Phys. 2007, 127, 154313.
17. Lignell, A.; Lundell, J.; Khriachtchev, L.; Raasaanen, M. J. Phys. Chem. A 2008, 112, 5486.
18. Khriachtchev, L.; Lignell, A.; Tanskanen, H.; Lundell, J.; Kiljunen, H.; Raasaanen, M. J. Phys. Chem. A 2006, 110, 11876.
19. Yen, S.-Y.; Mou, C.-H.; Hu, W-P. Chem. Phys. Lett. 2004, 383, 606.
20. Lignell, A.; Khriachtechev, L.; Pettersson, M.; Raasaanen, M. J. Chem. Phys. 2003, 118, 11120.
21. McDowell, S A. C. Chem. Phys. Lett. 2003, 377, 143.
22. Lundell, J.; Berski, S.; Lignell, A.; Latajka, Z. J. Mol. Struct. 2006, 790, 31.
23. McDowell, S A. C. J. Chem. Phys. 2003, 118, 7283.
24. Solimannejad, M.; Boutalib, A. Chem. Phys. Lett. 2004, 389, 359.
25. Solimannejad, M.; Boutalib, A. Chem. Phys. 2006, 320, 275.
26. McDowell, S. A. C. J. Chem. Phys. 2004, 121, 5728.
27. McDowell, S. A. C. J. Chem. Phys. 2005, 122, 204309.
28. McDowell, S. A. C. Mol. Phys. 2004, 102, 71.
29. Prichard, D. G.; Nandi, R. N.; Muenter, J. S. J. Chem. Phys. 1988, 89, 115.
30. Boy, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
31. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1.
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, Rev. B.03; Gaussian, Inc.: Pittsburgh, PA, 2003.
33. ADF 2007.01, SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, http://www.scm.com.
34. McDowell, S. A. C. J. Comput. Chem. 2008, 29, 298.
35. Hobza, P.; Selzle, H. L.; Schlag, E. W. Collect. Czech. Chem. Commun. 1992, 57, 1186.
36. McDowell, S. A. C. Mol. Phys. 2004, 102, 1441.
37. McDowell, S. A. C. Phys. Chem. Chem. Phys. 2003, 5, 808.
38. Langlet, J.; Berges, J.; Reinhardt, P. Chem. Phys. Lett. 2004, 396, 10.