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Selected Literature Highlights, Books, Websites, Software and Hardware

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Computational Chemistry

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Abstract

Specific applications of some concepts and methods are discussed. Useful information on the literature is provided, and the merits and capabilities of various software packages are presented. The chapter concludes with a note on hardware developments.

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Notes

  1. 1.

    Personal communication from Professor Christe, 2007 April 24.

  2. 2.

    Personal communication from Professor Christe, 2010 April 16; he concludes that NF5 can exist, although “the synthesis would be difficult”.

  3. 3.

    Personal communication, Professor E. V. Patterson, Division of Science, Truman State University, Kirksville, MO, 2005 March 7.

References

  1. Lewars E (2008) Modeling marvels. Springer, Amsterdam

    Book  Google Scholar 

  2. Lewars E (1983) Chem Rev 83:519

    Article  CAS  Google Scholar 

  3. Vacek G, Colegrove BT, Schaefer HF (1991) Chem Phys Lett 177:468

    Article  CAS  Google Scholar 

  4. Vacek G, Galbraith JM, Yamaguchi Y, Schaefer HF, Nobes RH, Scott AP, Radom L (1994) J Phys Chem 98:8660

    Article  CAS  Google Scholar 

  5. Mawhinney RC, Goddard JD (2003) J Mol Struct (Theochem) 629:263

    Article  CAS  Google Scholar 

  6. W. T. Borden, referring to DFT in general, quoted in Bachrach SM (2007) Computational organic chemistry. Wiley-Interscience, Hoboken, NJ, p 193

    Google Scholar 

  7. Cremer D, Crehuet A, Anglada J (2001) J Am Chem Soc 123:6127

    Article  CAS  Google Scholar 

  8. Wang J, Burdzinski G, Kubicki J, Gustafson TL, Platz MS (2008) J Am Chem 130:5418

    Article  CAS  Google Scholar 

  9. Litowitz AE, Keresztes I, Carpenter BK (2008) J Am Chem Soc 130:12085

    Article  Google Scholar 

  10. Lewars E (2008) Modeling marvels. Springer, Amsterdam, chapter 3

    Book  Google Scholar 

  11. Minkin VI, Glukhovtsev MN, Simkin B Ya (1994) Aromaticity and antiaromaticity. Wiley, New York; Bauld NL, Welsher TL, Cassac J, Holloway RL (1978) J Am Chem Soc 100:6920

    Google Scholar 

  12. (a) Halton B (ed) (2000) Advances in strained and interesting organic molecules, vol 8. JAI Press, Stamford, CT. (b) Sander W (1994) Angew Chem Int Ed Engl 33:1455. (c) (1989) Chem Rev (5):89. (d) Wiberg K (1986) Angew Chem Int Ed Engl 25:312. (e) Liebman JF, Greenberg A (1976) Chem Rev 76:311

    Google Scholar 

  13. Bettinger HF, Schleyer PvR, Schaefer HF (1998) J Am Chem Soc 120:11439

    Article  Google Scholar 

  14. Christe KO, Wilson WW, Schrobilgen GJ, Chitakal RV, Olah G (1988) Inorg Chem 27:789

    Article  CAS  Google Scholar 

  15. Ewig CS, Van Wazer JR (1989) J Am Chem Soc 111:4172

    Article  CAS  Google Scholar 

  16. Ewig CS, Van Wazer JR (1990) J Am Chem Soc 112:109

    Article  CAS  Google Scholar 

  17. Chemical and Engineering News, 1990, April 2, p 3

    Google Scholar 

  18. Christe KO, Wilson WW (1992) J Am Chem Soc 114:9934

    Article  CAS  Google Scholar 

  19. Dixon DA, Grant DJ, Christe KO, Peterson KA (2008) Inorg Chem 47:5485, and references therein

    Article  CAS  Google Scholar 

  20. van’t Hoff JH (1875) Bull Soc Chim Fr II(23):295; LeBel JA (1874) Bull Soc Chim Fr II(22):337

    Google Scholar 

  21. (a) Lewars E (1998) J Mol Struct (Theochem) 423:173. (b) Lewars E (2000) J Mol Struct (Theochem) 507: 165. (c) Coupled-cluster calculations gave very similar results to Fig.9.3 for the relative energies of pyramidane, the transition states, and the carbenes: Kenny JP, Krueger KM, Rienstra-Kiracofe JC, Schaefer HF (2001) J Phys Chem A 105: 7745.

    Google Scholar 

  22. Some barriers/room temperature halflives for unimolecular reactions: (a) Decomposition of pentazole and its conjugate base, estimated from data on substituted pentazoles: 75 kJ mol−1/10 min and 106 kJ mol−1/2 days, respectively: Benin V, Kaszynski P, Radziszki JG (2002) J Org Chem 67:1354. (b) Decomposition of CF3CO)OOO(COCF3): 86.5 kJ mol−1/1 min: Ahsen Sv, Garciá P, Willner H, Paci MB, Argüello G (2003) Chem Eur J 9:5135. (c) Racemization of a twisted pentacene: 100 kJ mol−1/6–9 h: Lu J, Ho DM, Vogelaar NJ, Kraml CM, Pascal RA, Jr. (2004) J Am Chem Soc 126:11168

    Google Scholar 

  23. Dagani R (2000) Chemical and Engineering News, 14 August, p 41

    Google Scholar 

  24. Rawls R (1999) Chemical and Engineering News, 25 January, p 7

    Google Scholar 

  25. Vij A, Wilson WW, Vij V, Tham FS, Sheehy JA, Christe KO (2001) J Am Chem Soc 123:6308

    Article  CAS  Google Scholar 

  26. Christe KO (2007) Propellants Explosives Pyrotech 32:194

    Article  CAS  Google Scholar 

  27. Vij A, Pavlovich JG, Wilson WW, Vij V, Christe KO (2002) Angew Chem Int Ed Engl 41:3051

    Article  CAS  Google Scholar 

  28. Östmark H, Wallin S, Brinck T, Carlqvist P, Claridge A, Hedlund E, Yudina L (2003) Chem Phys Lett 379:539

    Article  Google Scholar 

  29. Butler RN, Stephens JC, Burke A (2003) J Chem Soc Chem Commun 1016

    Google Scholar 

  30. Schroer T, Haiges R, Schneider S, Christe KO (2005) J Chem Soc Chem Commun 1607

    Google Scholar 

  31. Butler RN, Hanniffy JM, Stephens JC, Burke LA (2008) J Org Chem 73:1354

    Article  CAS  Google Scholar 

  32. Curtius T (1890) Ber Dtsch Chem Ges 23:3023

    Article  Google Scholar 

  33. Lewars E (2008) Modeling marvels. Springer, Amsterdam, chapter 10

    Book  Google Scholar 

  34. Engelke R (1989) J Phys Chem 93:5722

    Article  CAS  Google Scholar 

  35. Engelke R (1992) J Phys Chem 96:10789

    Article  CAS  Google Scholar 

  36. Dewar MJS (1992) A semiempirical life. American Chemical Society, Washington, DC, p 125

    Google Scholar 

  37. Smith MB, March J (2001) Advanced organic chemistry, 5th edn. Wiley, New York, pp 1062–1075

    Google Scholar 

  38. Woodward RB, Bader FE, Bickel H, Frey AJ, Kierstead RW (1958) Tetrahedron 2:1

    Article  CAS  Google Scholar 

  39. Houk KN, Li Y, Evanseck JD (1992) Ang Chem Int Ed Engl 31:682

    Article  Google Scholar 

  40. Li Y, Houk KN (1993) J Am Chem Soc 115:7478

    Article  CAS  Google Scholar 

  41. Dewar MJS, Jie C (1992) Acc Chem Res 25:537

    Article  CAS  Google Scholar 

  42. Goldstein E, Beno B, Houk KN (1996) J Am Chem Soc 118:6036

    Article  CAS  Google Scholar 

  43. Galano A, Alvarez-Idaboy JR, Montero LA, Vivier-Bunge A (2001) J Comp Chem 22:1138

    Article  CAS  Google Scholar 

  44. Siggel MRF, Thomas TD (1986) J Am Chem Soc 108:4360

    Article  CAS  Google Scholar 

  45. Streitwieser A (1996) A lifetime of synergy with theory and experiment. American Chemical Society, Washington, DC, pp 166–170, and references therein

    Google Scholar 

  46. Wiberg KB (1999) Acc Chem Res 32:922

    Article  CAS  Google Scholar 

  47. Streitwieser A (1996) A lifetime of synergy with theory and experiment. American Chemical Society, Washington, DC, pp 157–170, and references therein

    Google Scholar 

  48. Bökman F (1999) J Am Chem Soc 121:11217

    Article  Google Scholar 

  49. Burk P, Schleyer PvR (2000) J Mol Struct (Theochem) 505:161

    Article  CAS  Google Scholar 

  50. Rablen PR (2000) J Am Chem Soc 122:357

    Google Scholar 

  51. Holt J, Karty JM (2001) J Am Chem Soc 123:9564

    Article  Google Scholar 

  52. Exner O, Čársky P (2003) J Am Chem Soc 125:2795

    Google Scholar 

  53. van Alem K, Lodder G, Zuilhof H (2002) J Phys Chem A 106:10681

    Article  Google Scholar 

  54. Shaik S (2007) New J Chem 31:2015

    Google Scholar 

  55. (a) Reviews: (2005) Chem Rev 105(10), whole issue; (2001) Chem Rev 101(5), whole issue. (b) Minkin VI, Glukhovtsev MN, Simkin B Ya (1994) Aromaticity and antiaromaticity. Wiley, New York. (c) Glukhovtsev M (1997) Chem Educ 74:132. (d) Schleyer PvR, Jiao H (1996) Pure Appl Chem 68:209. (e) Lloyd D (1996) J Chem Inf Comput Sci 36:442

    Google Scholar 

  56. (a) Angeli C, Malrieu J-P (2008) J Phys Chem A 112:11481. (b) Jug K, Hiberty PC, Shaik S (2001) Chem Rev 101:1477. (c) Maksić ZB, Barić D, Petanjek I (2000) J Phys Chem A 104:10873. (d) Mulder JJ (1998) J Chem Ed 75:594. (e) Shurki A, Shaik S (1997) Ang Chem Int Ed Engl 36:2205. (f) Hiberty PC, Danovich D, Shurki A, Shaik S (1995) J Am Chem Soc 117:7760. (g) For skepticism about this demotion of the role of the π electrons in imposing D 6h symmetry on benzene: Ichikawa H, Kagawa H (1995) J Phys Chem 99:2307; Glendening ED, Faust R, Streitwieser A, Vollhardt KPC, Weinhold F (1993) J Am Chem Soc 115:10952

    Google Scholar 

  57. (a) Review: Williams RV (2001) Chem Rev 101:1185. (b) Minkin VI, Glukhovtsev MN, Simkin B Ya (1994) Aromaticity and antiaromaticity, Wiley, New York. (c) Glukhovtsev M (1997) Chem Educ 74:132. (d) Schleyer PvR, Jiao H (1996) Pure Appl Chem 68:209. (e) Lloyd D (1996) J Chem Inf Comput Sci 36:442

    Google Scholar 

  58. Woodward RB, Fukunaga T, Kelly RC (1964) J Am Chem Soc 86:3162

    Article  CAS  Google Scholar 

  59. Liebman JF, Paquette LA, Peterson JR, Rogers DW (1986) J Am Chem Soc 108:8267

    Article  CAS  Google Scholar 

  60. Verevkin SP, Beckhaus H-D, Rüchardt C, Haag R, Kozhushkov SI, Zywietz T, De Meijere A, Jiao H, Schleyer PVR (1998) J Am Chem Soc 120:11130

    Article  CAS  Google Scholar 

  61. (a) Chen Z, Wannere CS, Corminboeuf C, Puchta R, Schleyer PVR (2005) Chem Rev 105:3842. (b) Hossein F-B-S, Wannere CS, Corminboeuf C, Puchta R, Schleyer PVR (2006) Org Lett 8:863

    Google Scholar 

  62. (a) Jiao H, Nagelkerke R, Kurtz HA, Williams RV, Borden WT, Schleyer PvR (1997) J Am Chem Soc 119:5921. (b) Cycloheptatriene is said to be “firmly established” to be a neutral homoaromatic molecule: Chen Z, Jiao H, Wu JI, Herges R, Zhang SB, Schleyer PVR (2008) J Phys Chem A 112:10586

    Google Scholar 

  63. (a) Karlstrom G, Lindh R, Malmqvist P-Å, Roos BO, Ryde U, Veryazov V, Widmark P-O, Cossi M, Schimmelpfennig B, Neogrady P, Seijo L (2003) Comput Mater Sci 28:222. (b) Anderssson K, Malmqvist P-Å, Roos BO (1992) J Chem Phys 96:1218

    Google Scholar 

  64. Duncan JA (2009) J Am Chem Soc 131:2416

    Article  CAS  Google Scholar 

  65. Nicklaus MC, Williams RW, Bienfait B, Billings ES, Hodošček M (1998) J Chem Inf Comput Sci 38:893

    Article  CAS  Google Scholar 

  66. Schaefer HF (2001) J Mol Struct (Theochem) 573:129

    Article  CAS  Google Scholar 

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  1. Dept. Chemistry, Trent University, West Bank Drive 1600, K9J 7B8, Peterborough, Ontario, Canada

    Prof. Errol G. Lewars

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Lewars, E.G. (2011). Selected Literature Highlights, Books, Websites, Software and Hardware. In: Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-3862-3_9

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