Charge Density Methods in Hydrogen Bond Studies

详细信息    查看全文

• 作者：Jacob Overgaard (1) jacobo@chem.au.dk
  Bo B. Iversen (1)
• 关键词：Bond critical point – ; Energy density – ; Hydrogen bonds – ; Low barrier hydrogen bond – ; Multipole refinement – ; Source function – ; Topological analysis
• 刊名：Structure & Bonding
• 出版年：2012
• 出版时间：2012
• 年：2012
• 卷：146
• 期：1
• 页码：53-74
• 全文大小：702.8 KB
• 参考文献：1. Wenthold PG, Squires RR (1995) J Phys Chem 99:2002–2005
  2. Moore TS, Winmill TF (1912) J Chem Soc 101:1635–1676
  3. Latimer WM, Rodebush WH (1920) J Am Chem Soc 42:1419–1433
  4. Pauling L, Brockway LO (1934) PNAS 20:336–340
  5. Wulf OR, Liddel U (1935) J Am Chem Soc 57:1464–1473
  6. Hilbert GE, Wulf OR, Hendricks SB et al (1935) Nature 135:147–148
  7. Pauling L (1960) The Nature of the Chemical Bond. Cornell University Press, Ithaca
  8. Jeffrey GA, Saenger W (1991) Hydrogen Bonding in Biological Structures. Springer, Berlin
  9. Jeffrey GA (1991) An Introduction to Hydrogen Bonding. Oxford University Press, New York
  10. Grech E, Klimkiewicz J, Nowicka-Scheibe J (2002) J Mol Struct 615:121–140
  11. Ward MD (2009) Struct Bond 132:1–23
  12. Desiraju GR (1995) Angew Chem Int Ed 34:2311–2327
  13. Gilli P, Bertolasi V, Ferretti V et al (2000) J Am Chem Soc 122:10405–10417
  14. Gilli P, Bertolasi V, Ferretti V et al (1994) J Am Chem Soc 116:909–915
  15. Stevens ED, Lehmann MS, Coppens P (1977) J Am Chem Soc 99:2829–2831
  16. Flensburg C, Larsen S, Stewart RF (1995) J Phys Chem 99:10130–10141
  17. Cleland WW, Kreevoy MM (1994) Science 264:1887–1890
  18. Kraut JA (1977) Rev Biochem 46:331–358
  19. Menard R, Storer AC (1992) Biol Chem Hoppe-Seyler 373:393–400
  20. Frey PA, Whitt SA, Tobin JB (1994) Science 264:1927–1930
  21. Warshel A (1998) J Biol Chem 273:27035–27038
  22. Tamada T, Kinoshita T, Kurihara K et al (2009) J Am Chem Soc 131:11033–11040
  23. Koch U, Popelier PLA (1995) J Phys Chem 99:9747–9754
  24. Abramov Y (1997) Acta Crystallogr Sect A 53:264–272
  25. Kirzhnits DA (1957) Zh Eksp Teor Fiz 5:64–71
  26. Espinosa E, Molins E, Lecomte C (1998) Chem Phys Lett 285:170–173
  27. Espinosa E, Souhassou M, Lachekar H et al (1999) Acta Crystallogr Sect B 55:563–572
  28. Hofmann A, Netzel J, van Smaalen S (2007) Acta Crystallogr Sect B 63:285–295
  29. Gatti C, Bader RFW (1998) Chem Phys Lett 287:233–238
  30. Overgaard J, Schi酶tt B, Larsen FK et al (2001) Chem Eur J 7:3756–3767
  31. Gatti C, Cargnoni F, Bertini L (2003) J Comput Chem 24:422–436
  32. Madsen A脴, S酶rensen HO, Flensburg C et al (2004) Acta Crystallogr Sect A 60:550–561
  33. Hoser AA, Dominiak PM, Wozniak K (2009) Acta Crystallogr Sect A 65:300–311
  34. Schomaker V, Trueblood K (1968) Acta Crystallogr Sect B 24:63
  35. Madsen A脴 (2006) J Appl Cryst 39:757–758
  36. Munshi P, Madsen A脴, Spackman MA et al (2008) Acta Crystallogr Sect A 64:465–475
  37. Koritsanszky TS (2006) Topology of X-ray charge density of hydrogen bonds. In: Grabowsky SJ (ed) Hydrogen bonding – new insights. Springer, The Netherlands
  38. Desiraju GR (2005) Chem Commun 2995–3001
  39. Gatti C, May E, Destro R et al (2002) J Phys Chem A 106:2707–2720
  40. Gu Y, Kar T, Scheiner S (1999) J Am Chem Soc 121:9411–9422
  41. Lo Presti L, Soave R, Destro R (2006) J Phys Chem B 110:6405–6414
  42. Roversi P, Destro R (2004) Chem Phys Lett 386:472–478
  43. Morokuma K (1971) J Chem Phys 55:1236–1244
  44. Ziegler T, Rauk A (1977) Theor Chim Acta 46:1–10
  45. Spackman MA (2006) Chem Phys Lett 418:158–162
  46. Volkov A, Macchi P, Farrugia LJ, Gatti C, Mallinson P, Richter T, Koritsanszky TXD (2006) A Computer Program Package for Multipole Refinement, Topological Analysis of Charge Densities and Evaluation of Intermolecular Energies from Experimental and Theoretical Structure Factors
  47. Farrugia LJ, Kocovsky P, Senn HM et al (2009) Acta Crystallogr Sect B 65:757–769
  48. Munshi P, Thakur TS, Guru Row TN et al (2006) Acta Crystallogr Sect B 62:118–127
  49. Nelyubina YV, Troyanov SI, Antipin MY et al (2009) J Phys Chem A 113:5151–5156
  50. Grabowsky S, Hesse MF, Paulmann C et al (2009) Inorg Chem 48:4384–4393
  51. Jayatilaka D, Grimwood DJ (2001) Acta Crystallogr Sect A 57:76–86
  52. Madsen GKH, Iversen BB, Larsen FK et al (1998) J Am Chem Soc 120:10040–10045
  53. Herbstein FH, Iversen BB, Kapon M et al (1999) Acta Crystallogr Sect B 55:767–787
  54. Kumar GA, McAllister MA (1998) J Am Chem Soc 120:3159–3168
  55. Madsen GKH, McIntyre GL, Schi酶tt B et al (2007) Chem Eur J 13:5539–5547
  56. Hirshfeld FL (1976) Acta Crystallogr Sect A 32:239–244
  57. Madsen GKH, Wilson C, Nymand TM et al (1999) J Phys Chem 103:8684–8690
  58. Piccoli PMB, Koetzle TF, Schultz AJ et al (2008) J Phys Chem A 112:6667–6677
  59. S酶rensen J, Clausen HF, Poulsen RD et al (2007) J Phys Chem A 111:345–351
  60. Schmidtmann M, Farrugia LJ, Middlemiss DS et al (2009) J Phys Chem A 113:13985–13997
  61. Gilli G, Gilli P (2000) J Mol Struct 552:1–15
  62. Braga D, Grepioni F, Novoa JJ (1998) Chem Commun 1959–1960
  63. Steiner T (1999) Chem Commun 2229–2300
  64. Macchi P, Iversen BB, Sironi A et al (2000) Angew Chem Int Ed 39:2719–2722
• 作者单位：1. Department of Chemistry and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Inorganic Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1616-8550

文摘

The history of hydrogen bonding is briefly outlined and the current descriptive elements used in the understanding and the study of hydrogen bonds are summarized. The specific challenges that emerge when making experimental charge density studies of hydrogen bonded systems are explained and a number of recent and important charge density studies have been selected to illustrate the significant impact that the experimental charge density modeling continues to have on the understanding of the nature of the hydrogen bonding, both in the electrostatic, longer hydrogen bonds and in the very short, strong hydrogen bonds.