A theoretical analysis of the weakly bound complexes HM ⋯ HXY (M=O and S; XY=CN and NC): Comparison with H2M ⋯ HXY complexes

Molecular Physics

Volumn 108, Issue 12, 2010, Pages 1655-1664

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

^a YANTAI UNIVERSITY   (China)

Author keywords

ab initio; computational chemistry; electronic structure; quantum chemistry

Indexed keywords

AB INITIO; AB INITIO STUDY; ATOMS-IN-MOLECULES ANALYSIS; BASIS SETS; ELECTROSTATIC INTERACTIONS; HYDROGEN-BONDED COMPLEXES; MOLECULAR PAIRS; NATURAL BOND ORBITAL; OH RADICAL; OPEN-SHELL; PROTON DONORS; WEAKLY BOUND COMPLEXES;

COMPUTATIONAL CHEMISTRY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FREE RADICALS; HYDROGEN; HYDROGEN BONDS; PROTONS; QUANTUM CHEMISTRY; QUANTUM THEORY;

COMPLEXATION;

EID: 77954435155     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.489518     Document Type: Article

References (60)

1. S. Scheiner, Hydrogen Bonding: A Theoretical Perspective (Oxford University Press, New York, 1997).
2. H.S. Frank and W.Y. Wen, Discuss. Faraday Soc. 24, 133 (1957).
3. Z. Czyznikowska, J. Mol. Struct. Theochem 895, 161 (2009).
4. M. Meot-Ner, Chem. Rev. 105, 213 (2005).
5. I. Rozas, I. Alkorta and J. Elguero, J. Am. Chem. Soc. 122, 11154 (2000).
6. S. Hammerum, J. Am. Chem. Soc. 131, 8627 (2009).
7. I. Alkorta and J. Elguero, J. Phys. Chem. 100, 19367 (1996).
8. Z. Wang, D. Li and X. Wu, Chem. Phys. Lett. 375, 91 (2003).
9. I.W.M Smith and A.R. Ravishankara, J. Phys. Chem. A 106, 4798 (2002).
10. J.C. Hansen and J.S. Francisco, Chem. Phys. Chem. 3, 833 (2002).
11. J.R. Alvarez-Idaboy and N. Mora-Diez, J. Am. Chem. Soc. 123, 2018 (2001).
12. A. Galano and J.R. Alvarez-Idaboy, J. Phys. Chem. A 106, 9520 (2002).
13. M.E. Jacox, Chem. Phys. 42, 133 (1979).
14. E.Y. Misochko and V.A. Benderskii, J. Am. Chem. Soc. 117, 11997 (1995).
15. J.M. Merritt, S. Rudicand R.E. Miller, J. Chem. Phys. 124, 084301 (2006).
16. H. Tachikawa, J. Phys. Chem. A 102, 7065 (1998).
17. M. Igarashi, T. Ishibashi and H. Tachikawa, J. Mol. Struct. Theochem 594, 61 (2002).
18. K. Tang and F.Q. Shi, Int. J. Quant. Chem. 107, 665 (2007).
19. Q.Z. Li, X.L. An, F. Luan, W.Z. Li, B.A. Gong, J.B. Cheng and J.Z. Sun, J. Chem. Phys. 128, 154102 (2008).
20. Q.Z. Li, H.J. Zhu, X.L. An, B.A. Gong and J.B. Cheng, Int. J. Quant. Chem. 109, 605 (2009).
21. M. Solimannejad, Chem. Phys. Lett. 406, 351 (2005).
22. S. Helmut, Eur. J. Biochem. 215, 213 (1993).
23. W. Hiraoka, M. Kuwabara, F. Sato, A. Matsuda and T. Ueda, Nucleic Acids Res. 18, 1217 (1990).
24. M. Torrent-Sucarrat and J.M. Anglada, ChemPhysChem 5, 183 (2004).
25. C.H. Lai and P.T. Chou, J. Comput. Chem. 28, 1357 (2007).
26. B.S. Wang, J. Mol. Struct. Theochem 505, 241 (2000).
27. S.T. Du and J.S. Francisco, J. Chem. Phys. 130, 124304 (2009).
28. C.N. Matthews and R.D. Minard, Faraday Disscuss. 133, 393 (2006).
29. R.D. Brown, P.D. Godfrey, J.W.V. Storey and F.O. Clark, Nature 262, 672 (1976).
30. J.P. Ferris and W.J. Hagan Jr, Tetrahedron 40, 1093 (1984).
31. S.A. Liebman and R.A.P. Pesce-Rodriguez, Adv. Space Res. 15, 71 (1994).
32. Sean A.C. McDowell, J. Chem. Phys. 115, 15 (2001).
33. A. Heikkila and J. Lundell, J. Phys. Chem. A 104, 6637 (2000).
34. A. Heikkila and M. Pettersson, J. Phys. Chem. A 103, 2945 (1999).
35. R.J. Li and Z.R. Li, J. Phys. Chem. A 107, 6306 (2003).
36. T. Malaspina, E.E. Fileti and J.M. Riveros, J. Phys. Chem. A 110, 10303 (2006).
37. A.D. Buckingham, Can. J. Chem. 63, 2018 (1985).
38. S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
39. E.D. Glendening, A.E. Reed, J.E. Carpenter and F. Weinhold, NBO Version 3.1.
40. F. Biegler-Konig, AIM2000 (University of Applied Sciences, Bielefeld, Germany, 2000).
41. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian 03, Revision E.03 (Gaussian, Inc., Pittsburgh, PA, 2003).
42. R. Rivelino and S. Canuto, J. Phys. Chem. A 105, 11260 (2001).
43. R. Rivelino and S. Canuto, Chem. Phys. Lett. 322, 207 (2000).
44. Z. Latajka and Y. Bouteiller, J. Chem. Phys. 101, 9793 (1994).
45. J.E. Del Bene, W.B. Person and K. Szczepaniak, J. Phys. Chem. 99, 10705 (1995).
46. X.J. Qi, L. Liu, Y. Fu and Q.X. Guo, Struct. Chem. 16, 347 (2005).
47. J.S. Murray and P. Politzer, J. Mol. Struct. Theochem 425, 107 (1998).
48. P. Politzer, J.S. Murray and Z. Peralta-Inga, Int. J. Quant. Chem. 85, 676 (2001).
49. S. Raub and C.M. Marian, J. Comput. Chem. 28, 1503 (2007).
50. E.M. Cabaleiro-Lago, J.M. Hermida-Ramon and J. Rodruez-Otero, J. Phys. Chem. A 108, 4923 (2004).
51. M. Solimannejad and S. Scheiner, Mol. Phys. 107, 713 (2009).
52. P. Hobza and Z. Havlas, Chem. Rev. 100, 4253 (2000).
53. M. Solimannejad and S. Scheiner, J. Phys. Chem. A 112, 4120 (2008).
54. F. Blanco, I. Alkorta, M. Solimannejad and J. Elguero, J. Phys. Chem. A 113, 3237 (2009).
55. C.F. Guerra and F.M. Bickelhaupt, Angew Chem. Int. Ed. 38, 2942 (1999).
56. C.F. Guerra, F.M. Bickelhaupt, J.G. Snijders and E.J. Baerends, J. Am. Chem. Soc. 122, 4117 (2000).
57. C.F. Guerra, F.M. Bickelhaupt, J.G. Snijders and E.J. Baerends, Chem. Eur. J. 5, 3581 (1999).
58. R.F.W. Bader, Chem. Rev. 91, 893 (1991).
59. P.L.A. Popelier, J. Phys. Chem. A. 102, 1873 (1998).
60. W.D. Arnold and E. Oldfield, J. Am. Chem. Soc. 122, 12835 (2000).