Theoretical investigations of the nature of interaction of CIF with HF, H2O, and NH3

Journal of Chemical Theory and Computation

Volumn 3, Issue 1, 2007, Pages 95-102

  Wu, Junyong ^a   Zhang, Jingchang ^a   Wang, Zhaoxu ^a   Cao, Weiliang ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35048847943     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600229n     Document Type: Article

References (70)

1. Lehn, J. M. Supramolecular Chemistry. Concepts and Perspectives; VCH: Weinheim, Germany, 1995.
2. Desiraju, G. R. Crystal Engineering: The Design of Organic Solids; Elsevier: Amsterdam, The Netherlands, 1989.
3. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond In Structural Chemistry and Biology; Oxford University Press: New York, 1997.
4. Nishio, M.; Hirota, M.; Umezawa, Y. The CH-Interaction; Wiley-VCH: New York, 1998.
5. Scheiner, S. Molecular Interactions: From Van der Waals to Strong Bound Complexes; Wiley: Chichester, U. K., 1997.
6. Jeffrey, J. A.; Saenger, W. Hydrogen Bonding in Biological Structures; Springer-Verlag: Berlin, 1991.
7. Umeyama, H.; Morokuma, K.; Yamabe, S. J. Am. Chem. Soc. 1977, 99, 330-343.
8. Kollman, P.; Dearling, A.; Kochanski, E. J. Phys. Chem. 1982, 86, 1607-1614.
9. Røeggen, I.; Dahl, T. J. Am. Chem. Soc. 1992, 114, 511-516.
10. Price, S. L.; Stone, A. J.; Lucas, J.; Rowland, R. S.; Thornley, A. E. J. Am. Chem. Soc. 1994, 116, 4910-4918.
11. (a) Legon, A. C.; Lister, D. G.; Thorn, J. C. J. Chem. Soc. Chem. Commun. 1994, 757-758.
12. (b) Legon, A. C.; Lister, D. G.; Thorn, J. C. J. Chem. Soc., Faraday Trans. 1994, 90, 3205-3212.
13. (c) Bloemink, H. I.; Legon, A. C.; Thorn, J. C. J. Chem. Soc., Faraday Trans. 1994, 90, 781-787.
14. (d) Legon, A. C. Chem.-Eur. J. 1998, 4, 1890-1897.
15. Desiraju, G. R. Angew. Chem., Int. Ed. Engl. 1995, 34, 2311-2327.
16. Latajka, Z.; Berski, S. THEOCHEM 1996, 371, 11-16.
17. Ruiz, E.; Salahub, D. R.; Vela, A. J. Phys. Chem. 1996, 100, 12265-12276.
18. Lommerse, J. P. M.; Stone, A. J.; Taylor, R.; Alien, F. H. J. Am. Chem. Soc. 1996, 118, 3108-3116.
19. Bürger, H. Angew. Chem., Int. Ed. Engl. 1997, 36, 718-721.
20. Zhang, Y.; Zhao, C.-Y.; You, X.-Z. J. Phys. Chem. A. 1997, 707, 2879-2885.
21. Alkorta, L; Rozas, I.; Elguero, J. J. Phys. Chem. A. 1998, 102, 9278-9285.
22. Amico, V.; Meille, S. V.; Corradi, E.; Messina, M. T.; Resnati, G. J. Am. Chem. Soc. 1998, 720, 8261-8262.
23. Farina, A.; Meille, S. V.; Messina, M. T.; Metrangolo, P.; Resnati, G.; Vecchio, G. Angew. Chem., Int. Ed. 1999, 38, 2433-2436.
24. Legon, A. C., Angew. Chem., Int. Ed. 1999, 38, 2686-2714.
25. Corradi, E.; Meille, S. V.; Messina, M. T.; Metrangolo, P.; Resnati, G. Angew. Chem., Int. Ed. 2000, 39, 1782-1786.
26. Valerio, G.; Raos, G.; Meille, S. V.; Metrangolo, P.; Resnati, G. J. Phys. Chem. A 2000, 104, 1617-1620.
27. Karpfen, A. J. Phys. Chem. A 2000, 104, 6871-6879.
28. Walsh, R. B.; Clifford, W.; Padgett, C. W.; Metrangolo, P.; Resnati, G.; Hanks, T. W.; Pennington, W. T. Cryst. Growth Des. 2001, 1, 165-175.
29. Metrangolo, P.; Resnati, G. Chem.-Eur. J. 2001, 7, 2511-2519.
30. Romaniello, P.; Lelj, F. J. J. Phys. Chem. A. 2002, 106, 9114-9119.
31. Nangia, A. CrystEngComm. 2002, 17, 1-6.
32. Burton, D. D.; Fontana, F.; Metrangolo, P.; Pilatid, T.; Resnatic, G. Tetrahedron Lett. 2003, 44, 645-648.
33. Wang, W. Z.; Wong, N. B.; Zheng, W. X.; Tian, A. M. J. Phys. Chem. A 2004, 708, 1799-1805.
34. Reed, A. E.; Weinbold, F.; Curtiss, L. A.; Pochatko, D. J. J. Chem. Phys. 1986, 84, 5687-5705.
35. (a) Gu, Y.; Kar, T.; Scheiner, S. J. Am. Chem. Soc. 1999, 121, 9411 -9422.
36. (b) Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253-4264.
37. (c) Hobza, P.; Havlas, Z. Chem. Phys. Lett. 1999, 303, 447-452.
38. (d) Hermansson, K. J. Phys. Chem. A 2002, 106, 4695-4702.
39. (e) Qian, W.; Krimm, S. J. Phys. Chem. A 2002, 106, 6628-6636.
40. (f) Alabugin, I. V.; Manoharan, M.; Peabody, S.; Weinhold, F. J. Am. Chem. Soc. 2003, 725, 5973-5987.
41. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887-1930.
42. Jeziorski, B.; Moszynski, R.; Ratkiewicz, A.; Rybak, S.; Szalewicz, K.; Williams, H. L. In Methods and Techniques in Computational Chemistry: METECC-94; Clementi, E., Ed.; STEP: Cagliari, Italy, 1993; Vol. B, Medium Sized Systems, pp 79-129.
43. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622.
44. Hobza, P.; Sÿponer, J. Chem. Rev. 1999, 99, 3247-3276.
45. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023.
46. (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358-1364. It is well-known that the aug-cc-pVXZ series of basis sets was designed for frozen-core MP2 calculations. Here, we employed the aug-cc-pVTZ basis set for fully correlated calculations because our test calculations clearly showed that the values of the counterpoise-corrected binding energies obtained using fully correlated MP2 calculations are more close to their CBS limit values than those obtained using frozen-core MP2 calculations.
47. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 79, 553-556.
48. Simon, S.; Duran, M.; Dannenberg, J. J. J. Chem. Phys. 1996, 705, 11024-11031.
49. Hobza, P.; Havlas, Z. Theor. Chem. Acc. 1998, 99, 372-377.
50. Simon, S.; Duran, M.; Dannenberg, J. J. J. Phys. Chem. A. 1999, 103, 1640-1643.
51. Karpfen, A. J. Phys. Chem. A 2000, 104, 6871-6879.
52. (a) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735-746.
53. (b) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736-1740.
54. (c) Reed, A. E.; Curitss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 889-926.
55. 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.; 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, L; 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
56. Lide, D. R. CRC Handbook of Chemistry and Physics, 73rd ed.; CRC Press: Boca Raton, FL, 1992.
57. Williams, H. L.; Szalewicz, K.; Jeziorski, B.; Moszynski, R.; Rybak, S. J. Chem. Phys. 1994, 98, 1279-1291.
58. (a) Moszynski, R.; Jeziorski, B.; Ratkiewicz, A.; Rybak, S. J. Chem. Phys. 1993, 99, 8856-8869.
59. (b) Moszynski, R.; Jeziorski, B.; Rybak, S. J. Chem. Phys. 1994, 100, 1312-1325.
60. (c) Moszynski, R.; Jeziorski, B.; Rybak, S.; Szalewicz, K.; Williams, H. L. J. Chem. Phys. 1994, 100, 5080-5092.
61. (d) Rybak, S.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 1995, 95, 6576-6610.
62. (e) Moszynski, R.; Cybulski, S. M.; Chalasinski, G. J. Chem. Phys. 1994, 100, 4998-5010.
63. (f) Chalasinski, G.; Jeziorski, B. Theor. Chim. Acta 1977, 46, 277-290.
64. (g) Moszynski, R.; Korona, T.; Wormer, P. E. S.; van der Avoird, A. J. Phys. Chem. A 1997, 101, 4690-4698.
65. Szalewicz, K.; Cole, S. J.; Kolos, W.; Bartlett, R. J. J. Chem. Phys. 1988, 89, 3662-3673.
66. Bukowski, R.; Szalewicz, K.; Chabalowski, C. J. Phys. Chem. A 1999, 103, 7322-7340.
67. Milet, A.; Moszynski, R.; Wormer, P. E. S.; van der Avoird, A. J. Phys. Chem. A 1999, 103, 6811-6819.
68. Wormer, P. E. S.; van der Avoird, A. Chem. Rev. 2000, 100, 4109-4143.
69. Kim, K. S.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100, 4145-4185.
70. Bukowski, R.; Cencek, W.; Jankowski, P.; Jeziorski, B.; Jeziorska, M.; Kucharski, S. A.; Misquitta, A. J.; Moszynski, R.; Patkowski, K.; Rybak, S.; Szalewicz, K.; Williams, H. L.; Wormer, P. E. S. SAPT2002: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. Sequential and Parallel Versions, 2003.