Large blue shift of the H-Ar stretching frequency in hydrogen- and halogen-bonded complexes of HArF with dihalogen molecules

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 77, Issue 2, 2010, Pages 506-511

  Li, Qingzhong ^a   Liu, Zhenbo ^a   Jing, Bo ^a   Li, Wenzuo ^a   Cheng, Jianbo ^a   Gong, Baoan ^a   Sun, Jiazhong ^a  

^a YANTAI UNIVERSITY   (China)

Author keywords

Blue shift; Dihalogen; Halogen bond; HArF; Hydrogen bond

Indexed keywords

ATOMS-IN-MOLECULES ANALYSIS; BLUE SHIFT; CHARGE TRANSFER INTERACTION; DIHALOGEN; ELECTROSTATIC INTERACTIONS; ENERGY DECOMPOSITION ANALYSIS; HALOGEN BONDS; HYDROGEN-BONDED COMPLEXES; NATURAL BOND ORBITAL; QUANTUM CHEMICAL CALCULATIONS; STRETCHING FREQUENCY;

ATOMS; HALOGEN COMPOUNDS; HALOGEN ELEMENTS; HYDROGEN; HYDROGEN BONDS; MOLECULES; QUANTUM CHEMISTRY;

COMPLEXATION;

HALOGEN; HYDROGEN;

ARTICLE; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY;

HALOGENS; HYDROGEN; HYDROGEN BONDING; QUANTUM THEORY;

EID: 77955414612     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.06.027     Document Type: Article

References (46)

1. S. Scheiner Hydrogen Bonding: A Theoretical Perspective 1997 Oxford University Press New York
2. P. Politzer, P. Lane, M.C. Concha, Y. Ma, and J.S. Murray J. Mol. Model. 13 2007 305
3. P. Metrangolo, H. Neukirch, T. Pilati, and G. Resnati Acc. Chem. Res. 38 2005 386
4. P. Metrangolo, F. Meyer, T. Pilati, G. Resnati, and G. Terraneo Angew. Chem. Int. Ed. 47 2008 6114
5. C.B. Aakeröy, M. Fasulo, N. Schultheiss, J. Desper, and C. Moore J. Am. Chem. Soc. 129 2007 13772
6. L. Khriachtchev, M. Pettersson, N. Runeberg, J. Lundell, and M. Räsänen Nature 406 2000 874
7. M.W. Wong J. Am. Chem. Soc. 122 2000 6289
8. M. Solimannejad, and I. Alkorta Chem. Phys. Lett. 439 2007 284
9. S.A.C. McDowell Chem. Phys. Lett. 368 2003 649
10. S.A.C. McDowell Mol. Phys. 102 2004 71
11. S.A.C. McDowell Chem. Phys. Lett. 406 2005 228
12. S.A.C. McDowell, and A.D. Buckingham Theor. Chem. Acc. 119 2008 29
13. M. Solimannejad, and S. Scheiner J. Phys. Chem. A 112 2008 4120
14. A.C. Legon, and J.M.A. Thumwood Phys. Chem. Chem. Phys. 3 2001 2758
15. K. Bouchmella, B. Boury, S.G. Dutremez, and A. van der Lee Chem. Eur. J. 13 2007 6130
16. P. Metrangolo, and G. Resnati Chem. Eur. J. 7 2001 2511
17. G.R. Hanson, P. Jensen, J. McMurtrie, L. Rintoul, and A.S. Micallef Chem. Eur. J. 15 2009 4156
18. J.W. Zou, Y. Jiang, M. Guo, G.X. Hu, B. Zhang, H.C. Liu, and Q.S. Yu Chem. Eur. J. 11 2005 740
19. P. Lu, G. Liu, and J. Li J. Mol. Struct. (THEOCHEM) 723 2005 95
20. S.A.C. McDowell Chem. Phys. Lett. 377 2003 143
21. S.A.C. McDowell Phys. Chem. Chem. Phys. 5 2003 808
22. S.F. Boy, and F. Bernardi Mol. Phys. 19 1970 553
23. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1.
24. F. Biegler-König, AIM2000, University of Applied Sciences, Bielefeld, Germany, 2000.
25. ADF2008.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
26. M.J. Frisch GAUSSIAN 09 (Revision A.02) 2009 Gaussian, Inc. Wallingford, CT
27. A.C. Legon Angew. Chem. Int. Ed. 38 1999 2686
28. P. Hobza, and Z. Havlas Chem. Rev. 100 2000 4253
29. S.A.C. McDowell J. Chem. Phys. 122 2005 204309
30. G.C. Pimentel, and A.L. McClellan The Hydrogen Bond 1960 Freeman San Francisco, CA
31. A. Karpfen Struct. Bond 126 2008 1
32. J.S. Murray, M.C. Concha, P. Lane, P. Hobza, and P. Politzer J. Mol. Model. 14 2008 699
33. W.Z. Wang, and P. Hobza J. Phys. Chem. A 112 2008 4114
34. J.B. Cheng, Y.L. Wang, Q.Z. Li, Z.B. Liu, W.Z. Li, and B.A. Gong J. Phys. Chem. A 113 2009 5235
35. F. Blanco, I. Alkorta, M. Solimannejad, and J. Elguero J. Phys. Chem. A 113 2009 3237
36. B. Raghavendra, and E. Arunan J. Phys. Chem. A 111 2007 9699
37. P. Politzer, J.S. Murray, and M.C. Concha J. Mol. Model. 13 2007 643
38. J.S. Murray, P. Lane, and P. Politzer J. Mol. Model. 15 2009 723
39. P. Politzer, J.S. Murray, and P. Lane Int. J. Quant. Chem. 107 2007 3046
40. A. Lignell, J. Lundell, L. Khriachtchev, and M. Räsänen J. Phys. Chem. A 112 2008 5486
41. H. Umeyama, K. Morokuma, and S. Yamabe J. Am. Chem. Soc. 99 1977 330
42. U. Koch, and P.L.A. Popelier J. Phys. Chem. A 99 1995 9747
43. I. Alkorta, F. Blanco, M. Solimannejad, and J. Elguero J. Phys. Chem. A 112 2008 10856
44. Q.C. Shi, Y.X. Lu, J.C. Fan, J.W. Zou, and Y.H. Wang J. Mol. Struct. (THEOCHEM) 853 2008 39
45. A. Mohajeri, A.H. Pakiari, and N. Bagheri Chem. Phys. Lett. 467 2009 393
46. F.M. Bickelhaupt, and E.J. Baerends D.B. Boyd, K.B. Lipkowitz, Reviews of Computational Chemistry 2000 Wiley-VCH New York