Halogen bonding: A study based on the electronic charge density

Journal of Physical Chemistry A

Volumn 114, Issue 1, 2010, Pages 552-562

  Amezaga, Nancy J Martínez ^a   Pamies, Silvana C ^a   Peruchena, Nélida M ^a,b   Sosa, Gladis L ^a,b  

^a UNIVERSIDAD TECNOLÓGICA NACIONAL   (Argentina)

^b UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ATOMIC PROPERTIES; ATOMS IN MOLECULES THEORY; DONOR BONDS; ELECTRON CHARGE DENSITY; ELECTRON DENSITIES; ELECTRON POPULATION; ELECTRONEGATIVE ATOMS; ELECTRONIC CHARGE DENSITY; ENERGY INTERACTIONS; GOOD CORRELATIONS; HALOGEN ATOMS; HALOGEN BONDING; HYDROGEN COMPLEXES; INTERACTION ZONE; INTERMOLECULAR BONDS; INTRINSIC NATURE; LAPLACIANS; LEWIS ACID; LEWIS BASIS; NON-COVALENT INTERACTION; OPTIMIZED STRUCTURES; TOPOLOGICAL ANALYSIS;

ACIDS; ASYMPTOTIC ANALYSIS; ATOMS; CHARGE DENSITY; COMPLEXATION; ELECTRONS; EQUATIONS OF STATE; HALOGEN COMPOUNDS; HALOGEN ELEMENTS; HYDROGEN BONDS; TOPOLOGY;

DENSITY FUNCTIONAL THEORY;

EID: 75249086021     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907550k     Document Type: Article

References (51)

1. Cole, G. C.; Legon, A. C.; Ottaviani, P. J. Chem. Phys. 2002, 117, 2790-2799.
2. Poleshchuk, O. Kh.; Branchadell, V.; Brycki, B.; Legon, A. C. J Mol. Struct.(Theochem) 2006, 760, 175-182.
3. Loc Nguyen, H.; Horton, P. N.; Hursthouse, M. B.; Legon, A. C.; Bruce, D. W. J. Am. Chem. Soc. 2004, 126, 16-17.
4. Wang, Z. X.; Zheng, B. S.; Yu, X. Y.; Yi, P. G. J. Mol. Struct. (Theochem) 2008, 857, 13-19.
5. Wang, F.; Ma, N.; Chen, Q.; Wang, W.; Wang, L. Langmuir 2007, 23, 9540-9542.
6. Benesi, H. A.; Hildebrand, J. H. J. Am. Chem. Soc. 1949, 71, 2703-2707.
7. Mulliken, R. S.; Pearson, W. B. Molecular Complexes: A Lecture and Reprint Volume;Wiley Interscience: New York, 1969.
8. Hassel, O.; R0mming, C. Q. Rev. Chem. Soc. 1962, 16, 1-18.
9. Hassel, O., In Nobel Lectures, Chemistry 7963-7970; Elsevier: Amsterdan, 1972.
10. Legon, A. C. Angew. Chem., Int. Ed. 1999, 38, 2687-2714.
11. Auffinger, P.; Hays, F. A.; Westhof, E.; Shing Ho, P. Proc. Natl. Acad. Sci. USA (PNAS) 2004, 101, 16789-16794.
12. Metrangolo, P.; Neukirch, H.; Pilati, T.; Resnati, G. Acc. Chem. Res. 2005, 38, 386-395.
13. Cardillo, P.; Corradi, E.; Lunghi, A.; Meille, S. V.; Messina, M. T.; Metrangolo, P.; Resnati, G. Tetrahedron 2000, 56, 5535-5550.
14. Metrangolo, P. and; Resnati, G. Chem.-Eur. J. 2001, 7, 2511-2519.
15. Liantonio, R.; Metrangolo, P.; Pilati, T.; Resnati, G.; Stevenazzi, A. Cryst. Growth Des. 2003, 3, 799-803.
16. Caronna, T.; Liantonio, R.; Logothis, T. A.; Metrangolo, P.; Pilati, T.; Resnati, G. J. Am. Chem. Soc. 2004, 126, 4500-4501.
17. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon: Oxford, 1990.
18. Wojtulewski, S.; Grabowski, S. J. J. Mol. Struct. 2002, 605, 235-240.
19. Sosa, G. L.; Peruchena, N. M.; Contreras, R. H.; Castro, E. A. J Mol. Struct. (Theochem) 2002, 577, 219-228.
20. Fidanza, N. G.; Sosa, G. L.; Lobayan, R. M.; Peruchena, N. M. J. Mol. Struct. (Theochem) 2005, 722, 65-78.
21. Parthasarathi, R.; Subramanian, V.; Sathyamurthy, N. J. Phys. Chem. A 2006, 110, 3349-3351.
22. Grabowski, S. J.; Sokalski, W. A.; Dyguda, E.; Leszczynski, J. J.Phys. Chem. B 2006, 110, 6444-6446.
23. Pakiari, A. H.; Eskandari, K. J. Mol. Struct.(Theochem) 2006, 759, 51-60.
24. Politzer, P.; Lane, P.; Concha, M. C.; Ma, Y.; Murray, J. S. J. Mol. Model. 2007, 13, 305-311.
25. Reed, A. E.; Curtis, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.
26. Weinhold, F., Natural bond orbital methods. Encyclopedia Comput. Chem.; Schleyer, P.v.R., Ed.; Wiley: Chichester, U.K., 1988, 1793-1810.
27. 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, 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, I.; 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 D.01; Gaussian, Inc.: Wallingford, CT, 2004.
28. Karpfen, A. Theor. Chem. Acc. 2003, 110, 1-91, . and references therein.
29. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
30. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785-789.
31. (a) Glukhovtsev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. J. Chem. Phys. 1995, 103, 1878-1885.
32. (b) Glukhovtsev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. J. Chem. Phys. 1996, 104, 3407.
33. Begovic, N.; Markovkic, Z.; Anic, S.; Kolar-Anic, L. J. Phys. Chem. A 2004, 108, 651-657.
34. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-559.
35. NBO Versión 3.1, Glendening, E. D.; Reed, A. E., Eds.
36. Blieger-König, F.; Schönbohm, J. AIM2000, Version 2.0; chemical adviser, Bader, R. F. W.; Büro fur Innovative Software Streibel Blieger- König: Germany, 2002.
37. Bader, R. F. W. AIMPAC, a suite of program for the Theory of Atoms in Molecules; McMaster University, Hamilton Ontario, Canada.
38. Bondi, A. J. Phys. Chem. 1964, 68, 441-451.
39. Wang, W.; Wong, N. B.; Zheng, W.; Tiang, A. J. Phys. Chem. A 2004, 108, 1799-1805.
40. (a) Carroll, M. T.; Bader, R. F. W. Mol. Phys. 1988, 65, 695-722.
41. (b) Carroll, M. T.; Bader, R. F. W. Mol. Phys. 1988, 63, 387-405.
42. Koch, U.; Popelier, P. A. L. J. Phys. Chem. 1995, 99, 9747-9754.
43. Bader, R. F. W.; Essén, H. J. Chem. Phys. 1984, 80, 1943-1960.
44. Valerio, G.; Raos, G.; Meille, S. V.; Metrangolo, P.; Resnati, G. J. Phys. Chem. A 2000, 104, 1617-1620.
45. Grabowski, S. J.; Bilewicz, E. Chem. Phys. Lett. 2006, 427, 51-55.
46. Lu, Y. X.; Zou, J. W.; Yu, Q. S.; Jiang, Y. J.; Yu, Q. S.; Zhao, W. N. Chem. Phys. Lett. 2007, 449, 6-10.
47. Lu, Y. X.; Zou, J. W.; Wang, Y. H.; Jiang, Y. J.; Yu, Q. S. J. Phys. Chem. A 2007, 111, 10781-10788.
48. Pakiari, A. H.; Eskandari, K. J. Mol. Struct. (Theochem) 2006, 759, 51-60.
49. Cremer, D.; Kraka, E. Angew. Chem. 1984, 23, 627-628.
50. Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. J. Chem. Phys. 2002, 117, 5529-5542.
51. Lu, Y. X.; Zou, J. W.; Wang, Y. H.; Zhang, H. X.; Yu, Q. S.; Jiang, Y. J. J. Mol. Struct. (Theochem) 2006, 766, 119-124.