Halogen bonds in adenine-5-bromouracil complexes

Chinese Journal of Chemical Physics

Volumn 20, Issue 5, 2007, Pages

  Wang, Yan Hua ^a   Li, Li ^a   Lu, Yun Xiang ^b   Zou, Jian Wei ^b  

^a ZHEJIANG SHUREN UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

Ab initio; Density function theory; Halogen bond; Hydrogen bond

Indexed keywords

ATOMS; BROMINE; BROMINE COMPOUNDS; CALCULATIONS; CHARGE TRANSFER; COMPLEXATION; ELECTROSTATICS;

AB INITIO; AB INITIO AND DENSITY FUNCTIONAL CALCULATIONS; CLOSED SHELL INTERACTIONS; DENSITY FUNCTION THEORY; ELECTROSTATIC ATTRACTIONS; ELECTROSTATIC POTENTIALS; HALOGEN BONDS; NATURAL BOND ORBITAL ANALYSIS;

HYDROGEN BONDS;

EID: 38549120751     PISSN: 16740068     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-0068/20/05/531-536     Document Type: Article

References (47)

1. P Metrangolo and G Resnati 2001 Chem. Eur. J. 7 2511
2. E Corradi, S V Meille, M T Messina, P Metrangolo, and G Resnati 2000 Angew. Chem. 112 1852
3. Q L Chu, Z M Wang, Q C Huang, C H Yan, and S Z Zhu 2001 J. Am. Chem. Soc. 123 11069
4. P Metrangolo, H Neukirch, T Pilati, and G Resnati 2005 Acc. Chem. Res. 38 386
5. A Mele, P Metrangolo, H Neukirch, T Pilati, and G Resnati 2005 J. Am. Chem. Soc. 127 14972
6. H L Nguyen, P N Horton, M B Hursthouse, A C Legon, and D W Bruce 2004 J. Am. Chem. Soc. 126 16
7. A Crihfield, J Hartwell, D Phelps, R W Bailey, W T Pennington, and T W Hanks 2003 Cryst. Growth. Des. 3 313
8. R B Walsh, C W Padgett, P Metrangolo, G Resnati, T W Hanks, and W T Pennington 2001 Cryst. Growth. Des. 1 165
9. J N Moorthy, P Venkatakrishnan, P Mal, S Dixit, and P Venugopalan 2003 Cryst. Growth. Des. 3 58
10. P Metrangolo, T Pilati, G Resnati, and A Stevenazzi 2004 Chem. Commun. 3 1492
11. P Cardillo, E Corradi, A Lunghi, S V Meille, M T Messina, P Metrangolo, and G Resnati 2000 Tetrahedron. 56 5535
12. F Zordan, L Brammer, and P Sherwood 2005 J. Am. Chem. Soc. 127 5979
13. S Zhu, H Jiang, and J Zhao 2005 Cryst. Growth. Des. 5 1675
14. J P M Lommerse, A J Stone, R Taylor, and F H Allen 1996 J. Am. Chem. Soc. 118 3108
15. W Z Wang, N B Wong, W X Zheng, and A M Tian 2004 J. Phys. Chem. A 108 1799
16. A Karpfen 2000 J. Phys. Chem. A 104 6871
17. S P Ananthavel and M Manoharan 2001 Chem. Phys. 269 49
18. J B Davey, A C Legon, and J M A Thumwood 2000 J. Chem. Phys. 114 6190
19. G Valerio, G Raos, S V Meille, P Metrangolo, and G Resnati 2000 J Phys Chem A 104 1617
20. I Rozas, I Alkorta, and J Elguero 1998 J. Phys. Chem. A 102 9278
21. P Auffinger, F A Hays, E Westhof, and P S Ho 2004 Proc. Natl. Acad. Sci. USA 101 16789
22. G N Parkinson, M P H Lee, and S Neidle 2002 Nature (London) 417 876
23. J Gu, J Wang, and J Leszczynski 2004 J. Phys. Chem. B 108 9277
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. KMalick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, R. E. Seplogle, and J. A. Pople, Gaussian 98, Revision A.7. Pittsburgh, PA: Gaussian, Inc. (1999)
25. S F Boys and F Bernardi 1970 Mol. Phys. 19 553
26. R. F. W. Bader, Atoms in Molecules: A Quantum Theory. Clarendon: Oxford, (1990).
27. F. B. Konig and J. Schoenbohm AIM 2000, 2.0 edn. Bielefeld: Buro fur Innovative Software, (2002)
28. J P Foster and F Weinhold 1980 J. Am. Chem. Soc. 102 7211
29. A E Reed, L A Curtius, and F Weinhold 1988 Chem. Rev. 88 889
30. Q Li, F Q Huang, J D Hu, and K Q Zhao 2006 Chin. J. Chem. Phys. 19 401
31. J Gu and J Leszczynski 1999 J. Phys. Chem. A 103 577
32. I R Gould, N A Buton, and R J Hall 1995 THEOCHEM 331 147
33. M J Nowak, L Lapinski, J S Kwiatkowski, and J Leszczyn-ski 1996 J. Phys. Chem. 100 3527
34. J Leszczynski 1990 Chem. Phys. Lett. 174 347
35. J Leszczynski 1995 J. Phys. Chem. 97 3520
36. A Bondi 1964 J. Phys. Chem. 68 441
37. Y X Lu, J W Zou, H Q Wang, and Q S Yu 2006 THEOCHEM 767 139
38. V Dimitrova, S Ilieva, and B Galabov 2002 J. Phys. Chem. A 106 11081
39. O Lukin and J Leszczynski 2002 J. Phys. Chem. A 106 6775
40. L Joubert and P L A Popelier 2002 Phys. Chem. Chem. Phys. 4 4353
41. S Mecozzi, A P Jr West, and D A Dougherty 1996 J. Am. Chem. Soc. 118 2307
42. J. W. Zou, Y. J. Jiang, M. Guo, G. X. Hu, B. Zhang, H. C. Liu, and Q. S. Yu 2005 Chem. Eur. J. 740.
43. U Koch and P L A Popelier 1995 J. Phys. Chem. 99 9747
44. P L A Popelier 1998 J. Phys. Chem. A 102 1873
45. S J Grabowski 2001 J. Phys. Chem. A 105 10739
46. W D Arnold and E Oldfied 2000 J. Am. Chem. Soc. 122 12835
47. I Rozas, I Alkorta, and J Elguero 2000 J. Am. Chem. Soc. 122 11154