Abstract
Specific applications of some concepts and methods are discussed. 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.
The yeoman work in any science…is done by the experimentalist, who must keep the theoretician honest.
Michio Kaku, Professor of theoretical physics, City University of New York.
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Notes
- 1.
Personal communication from Professor Christe, 2007 April 24.
- 2.
Personal communication from Professor Christe, 2010 April 16; he concludes that NF5 can exist, although “the synthesis would be difficult”.
- 3.
Personal communication, Professor E. V. Patterson, Division of Science, Truman State University, Kirksville, MO, 2005 March 7.
- 4.
Personal Communication, Professor F. Neese, Max Planck Institute for Chemical Energy Conversion, Müllheim an der Ruhr, Germany, 2015 August 20.
References
Lewars E (2008) Modeling marvels. Springer, Amsterdam
(a) Lewars E (1983) Chem Rev 83:519; (b) Lewars E (2008) Modeling marvels. Springer, Amsterdam; chapter 3
Rukiah M, Assaad T (2010) 2, 2, 2-Trifluoro-N-(1a, 2, 7, 7a-tetrahydronaphtho [2, 3-b] oxiren-3-yl) acetamide by X-ray powder diffraction. Acta Crystallogr Sect C: Cryst Struct Commun 66(9):o475–o478
Vacek G, Colegrove BT, Schaefer HF (1991) Chem Phys Lett 177:468
Vacek G, Galbraith JM, Yamaguchi Y, Schaefer HF, Nobes RH, Scott AP, Radom L (1994) J Phys Chem 98:8660
Wilson PJ, Tozer DJ (2002) Chem Phys Lett 352(5, 6):540
Mawhinney RC, Goddard JD (2003) J Mol Struct (THEOCHEM) 629:263
Borden WT, referring to DFT in general, quoted in Bachrach SM (2014) Computational organic chemistry, 2nd edn. Wiley-Interscience, Hoboken, p 281
Toscano JP, Platz MS, Nikolaev V (1995) J Am Chem Soc 117:4712
Wang J, Burdzinski G, Kubicki J, Gustafson TL, Platz MS (2008) J Am Chem Soc 130:5418
Litowitz AE, Keresztes I, Carpenter BK (2008) J Am Chem Soc 130:12085
Cremer D, Crehuet A, Anglada J (2001) J Am Chem Soc 123:6127
Karton A, Talbi D (2014) Chem Phys 436–437:22
Konstantinos KD, Vogiatzis D, Hannschild R, Klopper W (2014) Theor Chem Accounts 133:1
Lewars E (2008) Modeling marvels. Springer, Amsterdam, 2008; chapter 4
Minkin VI, Glukhovtsev MN, BY Simkin (1994) Aromaticity and antiaromaticity. Wiley, New York; NL Bauld TL, Cassac WJ, Holloway RL (1978) J Am Chem Soc 100:6920
(a) Halton B (ed) (2000) Advances in strained and interesting organic molecules, vol 8. JAI Press, Stamford; (b) Sander W (1994) Angew Chem Int Ed Engl 33:1455; (c) Chem Rev 5, 1989, 89; (d) Wiberg K (1986) Angew Chem Int Ed Engl 25:312; (e) Liebman JF, Greenberg A (1976) Chem Rev 76:311
Bettinger HF, Schleyer PVR, Schaefer HF (1998) J Am Chem Soc 120:11439
Christe KO, Wilson WW, Schrobilgen GJ, Chitakal RV, Olah G (1988) Inorg Chem 27:789
Ewig CS, Van Wazer JR (1989) J Am Chem Soc 111:4172
Ewig CS, Van Wazer JR (1990) J Am Chem Soc 112:109
Chem Eng News (1990), p 3
Christe KO, Wilson WW (1992) J Am Chem Soc 114:9934
Dixon DA, Grant DJ, Christe KO, Peterson KA (2008) Inorg Chem 47:5485. and references therein
J. H. van’t Hoff (1875) Bull Soc Chim Fr, II 23:295; LeBel JA (1874) Bull Soc Chim Fr, II 22:337
Feng Y, Liu L, Wang J-T, Zhao S-W, Guo Q-X (2004) J Org Chem 69:3129
Lewars E (2008) Modeling marvels. Springer, Amsterdam, 2008; chapter 2
(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
Some barriers/room temperature halflives for unimolecular reactions: (a) Decomposition of pentazole and its conjugate base: 75 kJ mol−1/10 minutes and 106 kJ mol−½ days, respectively: Benin V, Kaszynski P, Radziszki JG (2002) J Org Chem 67:1354; (b) Decomposition of the trioxide CF3CO)OOO(COCF3): 86.5 kJ mol−1/1 minute: 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 Jr RA (2004) J Am Chem Soc 126:11168
Veis L, Cársky P, Pittner J, Michl J (2008) Coll Czech Chem Commun 73:1525
E.g. Blanksby SJ, Ellison GB (2003) Acc Chem Res 36:255
Lee VY, Ito Y, Sekiguchi A, Gornitzka H, Gapurenko OA, Minkin VI, Minyaev RM (2013) J Am Chem Soc 135:8794
Lewars E (2008) Modeling marvels. Springer, Amsterdam; chapter 10
Dagani R (2000) Chem Eng News 14:41
Rawls R (1999) Chem Eng News 25:7
Vij A, Wilson WW, Vij V, Tham FS, Sheehy JA, Christe KO (2001) J Am Chem Soc 123:6308
Christe KO (2007) Propellants Explos Pyrotech 32:194
Vij A, Pavlovich JG, Wilson WW, Vij V, Christe KO (2002) Angew Chem Int Ed Engl 41:3051
Östmark H, Wallin S, Brinck T, Carlqvist P, Claridge A, Hedlund E, Yudina L (2003) Chem Phys Lett 379:539
Butler RN, Stephens JC, Burke LA (2003) J Chem Soc Chem Commun:1016
Schroer T, Haiges R, Schneider S, Christe KO (2005) J Chem Soc Chem Commun:1607
Butler RN, Hanniffy JM, Stephens JC, Burke LA (2008) Org Chem 73:1354
Curtius T (1890) BerDtsch Chem Ges 23:3023
Eremets MI, Gavriliuk AG, Trojan IA, Dzivenko DA, Boehler R (2004) Nature Matter 3:558
(a) Engelke R (1989) J Phys Chem 93:5722; (b) Engelke R (1992) J Phys Chem 96:10789
Tobita M, Bartlett RB (2001) J Phys Chem A 105:4107
Fabian J, Lewars E (2004) Can J Chem 82:50. and references therein
Wiberg E, Michaud HZ, Naturforsch Z (1954) B9, 500
Banert K, Joo Y-H, Rüffer T, Walford B, Lang H (2007) Angew Chem Int Ed Engl 46:1168
Klapötke TM, Schulz A (1997) Main Group Met Chem 20:325
Klapötke TM, Martin FA, Stierstorfer J (2011) Angew Chem Int Ed Engl 50:4227
Klapötke TM (2012) Chemistry of high-energy materials. De Gruyter
Lin F-L, Yang F, Zhang L-X (2010) J Mol Struct (THEOCHEM) 950:98
Zhou H, Beuve M, Yang F, Wong N-B, Li W-K (2013) Comput Theor Chem 1005:68
Jasper SJ, Hammond A, Thomas J, Kidd L, Strout DL (2011) J Phys Chem A 115:11915. and references therein
Li QS, Zhao JF (2002) J Phys Chem A 106:5367
Thomas J, Fairman K, Strout DL (2010) J Phys Chem A 114:1144
Casey K, Thomas J, Fairman K, Strout DL (2008) J Chem Theory Comput 4:1423
Marsh FD, Hermes ME (1819) J Am Chem Soc 1965:87
Crawford M-J, Klapötke TM, Klüfers P, Mayer P, White PS (2000) J Am Chem Soc 122:9052. and references therein
(a) Vogler A, Wright RE, Kunkely H (1980) Angew Chem Int Ed Engl 19:717; (b) Workentin MS, Wagner BD, Negri F, Zgierski MZ, Lusztyk J, Siebrand W, Wayner DDM (1995) J Phys Chem 99:94; Workentin MS, Wagner BD, Lusztyk J, Wayner DDM (1995) J Am Chem Soc 117:119; (c) Saxe P, Schaefer III HF (1983) J Am Chem Soc 105:1760
Inherent stability of cyclobutadiene at room temperature: Cram DJ, Tanner ME, Thomas R (1991) Angew Chem Int 30:1024
E.g. Woodward RB, Hoffmann R (1970) Verlag Chemie and Academic Press, Weinheim and New York
Plata RE, Singleton DA (2015) J Am Chem Soc 137:3811. and references therein
Pauli’s exact words, which would presumably have been in German, are probably not known with certainty, but the story that he refererred thus to a paper by another physicist is evidently not apocryphal. The source is Rudolf Pierls, in an article on Pauli after the latter’s death: Biographical memoirs of fellows of the royal society, vol 5 (1960), p 174–192
Borman S (2015) Chem Eng News 9:9
Dewar MJS (1992) A semiempirical life. American Chemical Society, Washington, DC, p 125
(a) E.g. Smith MB, March J (2001) Advanced organic chemistry, 5th edn. Wiley, New York, p 1062–1075; (b) Woodward RB, Bader FE, Bickel H, Frey AJ, Kierstead RW (1958) Tetrahedron 2:1
Houk KN, Li Y, Evanseck JD (1992) Angew Chem Int Ed Engl 31:682
Li Y, Houk KN (1993) J Am Chem Soc 115:7478
Dewar MJS, Jie C (1992) Acc Chem Res 25:537
Goldstein E, Beno B, Houk KN (1996) J Am Chem Soc 118:6036
Galano A, Alvarez-Idaboy JR, Montero LA, Vivier-Bunge A (2001) J Comp Chem 22:1138
Siggel MRF, Thomas TD (1986) J Am Chem Soc 108:4360
(a) Streitwieser A (1996) A lifetime of synergy with theory and experiment. American Chemical Society, Washington, pp. 166–170, and references therein. (b) Streitwieser A (1996) A lifetime of synergy with theory and experiment. American Chemical Society, Washington, pp 157–170, and references therein
Wiberg KB (1999) Acc Chem Res 32:922
Bökman F (1999) J Am Chem Soc 121:11217
Burk P, Schleyer PVR (2000) J Mol Struct (THEOCHEM) 505:161
Rablen PR, Am J (2000) Chem Soc 122:357
Holt J, Karty JM (2001) J Am Chem Soc 123:9564
Exner O, Čársky P (2003) J Am Chem Soc 125:2795
van Alem K, Lodder G, Zuilhof H (2002) J Phys Chem A 106:10681
Shaik S (2015) New J Chemi 2007:31
(a) Reviews: Chem Rev (2005) 105(10), whole issue; Chem Rev (2001) 101(5), whole issue; (b) Minkin VI, Glukhovtsev MN, Simkin BY (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
(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) Maksiæ ZB, Bariæ D, Petanjek I (2000) J Phys Chem 104:10873; (d) Mulder JJ (1998) J Chem Ed 75:594; (e) Shurki A, Shaik S (1997) Angew 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 D6h 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
(a) Review: Williams RV (2001) Chem Rev 101:1185; (b) Minkin VI, Glukhovtsev MN, Simkin BY (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
Woodward RB, Fukunaga T, Kelly RC (1964) J Am Chem Soc 86:3162
Liebman JF, Paquette LA, Peterson JR, Rogers DW (1986) J Am Chem Soc 108:8267
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
(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
Jiao H, Nagelkerke R, Kurtz HA, Williams RV, Borden WT, Schleyer PVR (1997) J Am Chem Soc 119:5921
(a) Chen Z, Jiao H, Wu JI, Herges R, Zhang SB, Schleyer PVR (2008) J Phys Chem A 112:10586; (b) Williams RV, Edwards WD, Zhang P, Berg DG, Mitchell RH (2012) J Am Chem Soc 134:16742
Griffiths P, Pivonka DE, Williams RV (2011) Chem Eur J 17:9193
(a) Karlstrom G, Lindh R, Malmqvist P-Å, Roos BO, Veryazov RV, 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
Duncan JA (2009) J Am Chem Soc 131:2416
Nicklaus MC, Williams RW, Bienfait B, Billings ES, Hodošček M (1998) J Chem Inf Comput Sci 38:893
Schaefer HF (2001) J Mol Struct (THEOCHEM) 573:129
Lewars E (2018) In: Blinder SM, House JE (eds) Mathematical physics in theoretical chemistry, 1st edn. Elsevier, Amsterdam; chapter 7
(a) An indication of the costs: see the archives of the Computational Chemistry List, CCL (above, under Websites for Computational Chemistry in General, http://www.ccl.net/), Dreyer R (2015) May 11; (b) Fox A (2011) Science 331:406; Wilson EK (2011) Chem Eng News 34; (d) Mullin R (2009) Chem Eng News 25:10
Pfister G (1998) Search of clusters, 2nd edn. Prentice Hall, Upper Saddle River
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Lewars, E.G. (2024). Selected Literature Highlights, Books, Websites, Software, and Hardware. In: Computational Chemistry. Springer, Cham. https://doi.org/10.1007/978-3-031-51443-2_9
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