Electron topological and energetic study of the intermolecular halogen bonding interactions in complexes H2O ⋯ M (M = F2, ClF, and CF4)

Journal of Theoretical and Computational Chemistry

Volumn 8, Issue 4, 2009, Pages 615-629

  Li, Hai Bei ^c   Bai, Yu Bin ^c   Tian, Shan Xi ^a,b   Yang, Jinlong ^c  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c NONE

Author keywords

Atoms in molecules; Halogen bonding; Symmetry adapted perturbation theory; Weak interaction

Indexed keywords

EID: 70349295870     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633609004964     Document Type: Article

References (44)

1. Kaplan IG, Theory of Molecular Interactions, Elsevier Science Publishers B. V., Amsterdam, The Netherlands, 1986.
2. Jeffrey GA, An Introduction to Hydrogen Bonding, Oxford University Press, New York, 1997.
3. (a) Peruz MF, Fermi G, Abraham DJ et al., J Am Chem Soc 108:1064-1078, 1986;
4. (b) Wulf OR, Liddel U, Hendricks SB, J Am Chem Soc 58:2287-2293, 1936;
5. (c) Hobza P and Zahradnik R, Chem Rev 88:871-897, 1988.
6. (a) Narula CK, Janik JF, Duesler EN et al., Inorg Chem 25:3346-3349, 1986;
7. (b) Alkorta I, Elguero J, J Phys Chem 100:19367-19370, 1996;
8. (c) Crabtree RH, Siegbahn PEM, Eisenstein O et al., Acc Chem Res 29:348-354, 1996.
9. (a) Legon AC, Angew Chem Int Ed 38:2686-2714, 1999;
10. (b) Legon AC, Chem Phys Lett 314:472-480, 1999;
11. (c) Legon AC, Chem Eur J 4:1890-1897, 1998;
12. (d) Cooke SA, Cotti G et al., Angew Chem Int Ed Engl 36:129-130, 1997;
13. (e) Cooke SA, Cotti G, Holloway JH et al., Chem Commun 20:2327-2328, 1996.
14. (a) Cooke SA, Cotti G, Evans CM et al., Chem Eur J 7:2295-2305, 2001;
15. (b) Wu J, Zhang J, Wang Z et al., Int J Quantum Chem 7:1897-1906, 2007;
16. (c) Wu J, Zhang J, Wang Z et al., J Chem Theor Compt 3:95-102, 2007.
17. Caminati W, Maris A, Dell'Erba et al., Angew Chem Int Ed 45:6711-6714, 2006.
18. (a) Cady GH, J Am Chem Soc 57:246-249, 1935;
19. (b) Appelman EH, Acc Chem Res 6 :113-117, 1973;
20. (c) Christe KO, Inorg Chem 11:1220-1222, 1972.
21. Legon AC, Struct Bond 126:17-64, 2008.
22. Riley KE and Hobza P, J Chem Theory Comput 4:232-242, 2008.
23. Bader RFW, Atoms in Molecules: A Quantum Theory, Clarendon, Oxford, 1990.
24. (a) Jeziorski B, Moszynski R, Szalewicz K, Chem Rev 94:1887-1930, 1994;
25. (b) Jeziorski B, Moszynski R, Ratkiewicz A, Rybak S, Szalewicz K, Williams HL, in Clementi E (ed)., Methods and Techniques in Computational Chemistry, METECC-94, Vol.B, Medium Sized Systems; STEF: Cagliari, p. 79, 1993.
26. Simon S, Duran M, Dannenberg JJ, J Chem Phys 105:11024-11031, 1996.
27. Kendall RA, Dunning Jr TH, Harrison RJ, J Chem Phys 96:6796-6806, 1992.
28. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, 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 JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannen-berg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA, Gaussian 03, Gaussian, Inc., Pittsburgh, PA, 2003.
29. Bukowski R, Cencek W, Jankowski P, Jeziorska M, Jeziorski B, Kucharski SA, Lotrich VF, Misquitta AJ, Moszýnski R, Patkowski K, Podeszwa R, Rybak S, Szalewicz K, Williams HL, Wheatley RJ, Wormer PES, Zuchowski PS, SAPT2006: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. Sequential and Parallel Versions, University of Delaware and University of Warsaw, 2006, http://www.physics.udel.edu/∼szalewic/SAPT/SAPT.html
30. AIM 2000: A Program to Analyze and Visualize Atoms in Molecules, < http://www.aim2000.de/>
31. Zimmerman HE and Weinhold F, J Am Chem Soc 116:1579-1580, 1994.
32. Glendening ED, Badenhoop JK, Reed AE et al., NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, 2001,
33. Edwards HGM, Good EAM, Long DA, J Chem Soc Faraday Trans 2 72:984-987, 1976.
34. Webb DU and Rao KN, J Mol Spectrosc 28:129-136, 1968.
35. Willis RE and Clark WW, J Chem Phys 72:4946-5950, 1980.
36. Jensen P, Tashkum SA, Tyuterev VG, J Mol Spectrosc 168:271-289, 1994.
37. Bartell LS and Stanton JG, J Chem Phys 81:3792-3795, 1984.
38. Hollas JM, High Resolution Spectroscopy, 2nd ed. John Wiley & Sons, New York, 1998.
39. Koch U and Popelier PLA, J Phys Chem 99:9747-9754, 1995.
40. Patkowski K and Szalewicz K, J Chem Phys 125:154107-154120, 2006.
41. Weinhold F and Landis C, Valency and Bonding, Cambridge University Press, Cambridge, 2005.
42. Alabugin IV, Manoharan M, Peabody S et al., J Am Chem Soc 125:5973-5987, 2003.
43. Hobza P and Havlas Z, Chem Rev 100:4253-4264, 2000.
44. Wang WZ and Hobza P, J Phys Chem A 112:4114-4119, 2008.