The cooperativity between hydrogen and halogen bonds

Journal of Theoretical and Computational Chemistry

Volumn 7, Issue 1, 2008, Pages 13-35

  Lankau, Timm ^a   Wu, Yu Chung ^a   Zou, Jian Wei ^a,b   Yu, Chin Hui ^a  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

Computational chemistry; Nonadditive energy contributions

Indexed keywords

EID: 43949138310     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633608003563     Document Type: Article

References (74)

1. Alkorta I, Rozas I, Elguero J, Chem Soc Rev 27:163, 1998.
2. Desiraju GR, Acc Chem Res 29:441, 1996.
3. Fernandez-Berridi MJ, Iruin JJ, Irusta L, Mercero JM, Ugalde JM, J Phys Chem A 106:4187, 2002.
4. Grabowski SJ, J Phys Chem A 105:10739, 2001.
5. Liu Q, Hoffmann R, J Am Chem Soc 117:10108, 1995.
6. Pan Y, McAllister MA, J Am Chem Soc 119:7561, 1997.
7. Pan Y, McAllister MA, J Org Chem 62:8171, 1997.
8. Pauling L, General Chemistry, W.H. Freeman, San Francisco, 1947.
9. Ramos M, Alkorta I, Elguero J, Golubev NS, Denisov GS, Benedict H, Limbach H-H, J Phys Chem A 101:9791, 1997.
10. Rozas I, Alkorta I, Elguero J, J Phys Chem A 101:4236, 1997.
11. Stasko D, Hoffmann SP, Kim K-C, Fackler NLP, Larsen AS, Drovetskaya T, Tham FS, Reed CA, Rickard CEF, Boyd PDW, Stoyanov ES, J Am Chem Soc 124:13869, 2002.
12. Steve S, Hydrogen Bonding: A Theoretical Perspective, Oxford University Press, New York, 1997.
13. Sumathi R, Chandra AK, Chem Phys Lett 271:287, 1997.
14. Hankins D, Moskowitz JW, Stillinger, FH, J Chem Phys 53:4544, 1970. Erratum J Chem Phys 59:995, 1973.
15. Dkhissi A, Ramaekers R, Houben L, Adamowicz L, Maes G, Chem Phys Lett 331:553, 2000.
16. Guo H, Salahub DR, Angew Chem Int Ed 37:2985, 1998.
17. Cabaleiro-Lago EM, Ríos, MA, J Chem Phys 112:2155, 2000.
18. Kobko N, Paraskevas L, del Rio E, Dannenberg JJ, J Am Chem Soc 123:4348, 2001.
19. Sum AK, Sandler SI, J Phys Chem A 104:1121, 2000.
20. Tsuzuki S, Houjou H, Nagawa Y, Goto M, Hiratani K, J Am Chem Soc 123:4255, 2001.
21. Mó O, Yáñez M, Elguero J, J Chem Phys 107:3592, 1997.
22. Parra RD, Zeng XC, J Chem Phys 110:6329, 1999.
23. Xantheas SS, J Chem Phys 100:7523, 1994.
24. Xantheas SS, J Chem Phys 102:4505, 1995.
25. Lee HM, Suh BS, Lee JY, Tarakeshwar P, Kim KS, J Chem Phys 112:9759, 2000; Erratum J Chem Phys 114:3343, 2001.
26. Pedulla JM, Kim K, Jordan KD, Chem Phys Lett 291:78, 1998.
27. Xantheas SS, J Chem Phys 100:7523, 1994.
28. Gupta RB, Brinkley RL, AIChE J 44:207, 1998.
29. Hagemeister FC, Gruenloh CJ, Zwier TS, J Phys Chem A 102:82, 1998.
30. Mó O, Yáñez M, Elguero J, J Chem Phys 97:6629, 1992.
31. Ruckenstein E, Shulgin I, Tilson JE, J Phys Chem A 107:2289, 2003
32. Ananthavel SP, Manoharan M, Chem Phys 269:49, 2001.
33. Karpfen A, Theor Chem Acc 110:1, 2003.
34. Lommerse JPM, Stone AJ, Taylor R, Allen FH, J Am Chem Soc 118:3108, 1996.
35. Metrangolo P, Resnati G, Chem Eur J 7:2511, 2001.
36. Wang W, Wong N-B, Zheng W, Tian A, J Phys Chem A 108:1799, 2004.
37. Zou J-W, Jiang Y-J, Guo M, Hu G-X, Zhang B, Liu H-C, Yu Q-S, Chem Eur J 11:740, 2005.
38. Valerio G, Raos G, Meille SV, Metrangolo P, Resnati G, J Phys Chem A 104:1617, 2000.
39. Romaniello P, Lelj F, J Phys Chem A 106:9114, 2002.
40. Bent HA, Chem Rev 68:587, 1968.
41. Legon AC, Chem Phys Lett 279:55, 1997.
42. Legon AC, Chem Eur J 4:1890, 1998.
43. Legon AC, Angew Chem Int Ed 38:2686, 1999.
44. Legon AC, Thumwood JMA, Waclawik ER, Chem Eur J 8:940, 2002.
45. Zhang Y, Zhao C-Y, You X-Z, J Phys Chem A 101:2879, 1997.
46. Alkorta I, Rozas I, Elguero J, J Phys Chem A 102:9278, 1998.
47. Lu Y-X, Zou J-W, Wang H-Q, Yu Q-S, Zhang H-X, Jiang Y-J, J Phys Chem A 109:11956, 2005.
48. Masella M, Flament JP, J Chem Phys 108:7141, 1998.
49. Masella M, Gresh N, Flament, J-P, J Chem Soc Faraday Trans 94:2745, 1998.
50. Wang W, Tian A, Wong N-B, J Phys Chem A 109:8035, 2005.
51. Taft RW, Gurka D, Joris L, Schleyer PvR, Rakshys JW, J Am Chem Soc 91:4801, 1969.
52. Maskill H, The Physical Basis of Organic Chemistry, Oxford University Press, New York, 1985.
53. Hammett LP, Physical Organic Chemistry: Reaction Rates, Equilibria, and Mechanisms, McGraw-Hill, Inc., New York, 1970.
54. Kryachko ES, Zeegers-Huyskens T, J Phys Chem A 106:6832, 2002.
55. Møller C, Plesset MS, Phys Rev 46:618, 1934.
56. Levine IN, Quantum Chemistry, Pearson Education Taiwan Ltd., Taipei, 2004.
57. Cramer CJ, Essentials of Computational Chemistry, John Wiley and Sons, West Sussex, 2002.
58. Hohenberg P, Kohn W, Phys Rev 136:B864, 1964.
59. Koch W, Holthausen MC, A Chemist's Guide to Density Functional Theory, WILEY-VCH, Weinheim, 2001.
60. Kohn W, Sham L, J Phys Rev 140:A1133, 1965.
61. Tsuzuki S, Lüthi HP, J Chem Phys 114:3949, 2001.
62. Lozynski M, Rusinska-Roszak D, Mack H-G, J Phys Chem A 102:2899, 1998.
63. Garcia A, Elorza JM, Ugalde JM, J Mol Struct (Theochem) 501-502:207, 2000.
64. Karpfen A, Chem Phys Lett 299:493, 1999.
65. Karpfen A, J Phys Chem A 105:2064, 2001.
66. Ruiz E, Salahub DR, Vela A, J Phys Chem 100:12265, 1996.
67. Latajka Z, Berski S, J Mol Struct (Theochem) 371:11, 1996.
68. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA, Gaussian 98, Revision A.11, Gaussian, Inc., Pittsburgh, PA, 2001.
69. Adamo C, Barone V, J Chem Phys 108:664, 1998.
70. Becke AD, J Chem Phys 98:5648, 1993.
71. The official Gaussian 03 web site http://www.gaussian.com.
72. Boys SF, Bernardi F, Mol Phys 19:553, 1970.
73. Malaspina T, Fileti EE, Riveros JM, Canuto S, J Phys Chem A 110:10303, 2006.
74. Van Duijneveldt, in Molecular Interactions, Section 3.5.2, pp. 100, Scheiner S (ed.), Wiley Tutorial Series in Theoretical Chemistry, John Wiley and Sons, Chichester, UK, 1997.