Computational Chemistry

(Steven Felgate) #1

  1. Irikura KK, Frurip DJ (eds) (1998) Computational thermochemistry. American Chemical
    Society, Washington, D.C

  2. Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK,
    chapters 10 and 15

  3. (a) McGlashan ML (1979) Chemical thermodynamics. Academic Press, London. (b) Nash
    LK (1968) Elements of statistical thermodynamics. Addison-Wesley, Reading, MA. (c) A
    good, brief introduction to statistical thermodynamics is given by K. K. Irikura in Irikura KK,
    Frurip DJ (1998) (eds) Computational thermochemistry. American Chemical Society,
    Washington, D.C., Appendix B

  4. Treptow RS (1995) J Chem Educ 72:497

  5. Irikura KK, Frurip DJ, chapter 1, Benson SW, Cohen N, chapter 2, and Zachariah MR,
    Melius CF, chapter 9, in Irikura KK, Frurip DJ (1998) (eds) Computational thermochemistry.
    American Chemical Society, Washington, D.C.

  6. These bond energies were taken from Fox MA, Whitesell JK (1994) Organic chemistry.
    Jones & Bartlett, Boston, MA, p 72

  7. Although in the author’s opinion it works well in chemistry, the disorder concept can lead to
    misunderstanding: a discussion of such popular misconceptions of entropy is given by
    Lambert FL (1999) J Chem Educ 76:1385. Related discussions can be invoked on the web
    with the words “Lambert entropy”

  8. For good accounts of the history and meaning of the concept of entropy, see (a), (b): (a) von
    Baeyer HC (1998) Maxwell’s demon. Why warmth disperses and time passes. Random
    House, New York. (b) Greenstein G (1998) Portraits of discovery. Profiles in scientific
    genius, chapter 2 (“Ludwig Boltzmann and the second law of thermodynamics”), Wiley,
    New York

  9. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory.
    Wiley, New York, section 6.3.9

  10. A sophisticated study of the calculation of gas-phase equilibrium constants: Bohr F, Henon E
    (1998) J Phys Chem A 102:4857

  11. A very comprehensive treatment of rate constants, from theoretical and experimental view-
    points, is given in Steinfeld JI, Francisco JS, Hase WL (1999) Chemical kinetics and
    dynamics. Prentice Hall, NJ

  12. For the Arrhenius equation and problems associated with calculations involving rate con-
    stants and transition states see Durant JL in Irikura KK, Frurip DJ (1998) (eds) Computa-
    tional thermochemistry. American Chemical Society, Washington, D.C, chapter 14.

  13. Atkins PW (1998) Physical chemistry, 6th edn. Freeman, New York, p 949

  14. Steinfeld JI, Francisco JS, Hase WL (1999) Chemical kinetics and dynamics. Prentice Hall,
    NJ, p 302

  15. 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 CF 3 CO)OOO(COCF 3 ): 86.5 kJ
    mol#^1 /1 min: Ahsen Sv, Garcia ́P, Willner H, Paci MB, Arg€uello 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

  16. Lewars E (2008) Modeling marvels: computational anticipation of novel molecules.
    Springer, The Netherlands, chapter 10

  17. Hehre WJ (1995) Practical strategies for electronic structure calculations. Wavefunction,
    Inc., Irvine, CA, chapter 2

  18. Hehre WJ, Ditchfield R, Radom L, Pople JA (1970) J Am Chem Soc 92:4796

  19. (a) Cyranski MW (2005) Chem Rev 105:3773. (b) Suresh CH, Koga N (1965) J Org Chem 67

  20. Khoury PR, Goddard JD, Tam W (2004) Tetrahedron 60:8103

  21. Wiberg KB, Marwuez M (1998) J Am Chem Soc 120:2932

  22. Wheeler SE, Houk KN, Schleyer PvR, Allen WD (2009) J Am Chem Soc 131:2547


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