Computational Chemistry

(Steven Felgate) #1

  1. Minkin VI, Glukhovtsev MN, Ya Simkin B (1994) Aromaticity and antiaromaticity:
    electronic and structural aspects. Wiley, New York

  2. (a) Generalized valence bond method: Friesner RA, Murphy RB, Beachy MD, Ringnalda MN,
    Pollard WT, Dunietz BD, Cao Y (1999) J Phys Chem A 103:1913, and refs. therein. (b)
    Hamilton JG, Palke WE (1993) J Am Chem Soc 115:4159

  3. (a) The pioneering benzene paper: H€uckel E (1931) Z Physik 70:204. Other papers by
    H€uckel, on the double bond and on unsaturated molecules, are listed in his autobiography,
    H€uckel E (1975) Ein Gelehrtenleben Ernst und Satire. Verlag Chemie, Weinheim. (b) An
    account of the life and work of H€uckel: Berson J (1996) Angew Chem Int Ed 35:2764

  4. Pauling L (1960) The nature of the chemical bond, 3rd edn. Cornell University Press, Ithaca,
    NY, pp 111–126

  5. (a) For a compact but quite thorough treatment of the simple H€uckel method see Levine N
    (2000) Quantum chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ, pp 629–649. (b) A
    good, brief introduction to the simple H€uckel method is: Roberts JD (1962) Notes on molecular
    orbital calculations. Benjamin, New York. (c) A detailed treatment: Streitweiser A (1961)
    Molecular orbital theory for organic chemists. Wiley, New York. (d) The simple H€uckel method
    and its atomic orbital and molecular orbital background are treated in considerable depth in
    “Zimmerman HE (1975) Quantum mechanics for organic chemists. Academic, New York.
    (e) Perhaps the definitive presentation of the simple H€uckel method is Heilbronner E, Bock H
    (1968, 1970) Das HMO modell und seine Anwendung. Verlag Chemie, Weinheim, Germany,
    vol. 1 (basics and implementation), 1968; vol. 2, (examples and solutions), 1970; vol. 3 (tables
    of experimental and calculated quantities), 1970. The books have been translated into English:
    (1976) vol 1, The HMO-model and its applications: basis and manipulation; (1976) vol 2, The
    HMO-model and its applications: problems with solutions; (1976) The HMO-model and its
    applications: tables of H€uckel molecular orbitals. Verlag Chemie, Weinheim, Germany

  6. A good, brief introduction to the simple H€uckel method is: Roberts JD (1962) Notes
    on molecular orbital calculations. Benjamin, New York, pp 87–90. A detailed treatment:
    Streitweiser A (1961) Molecular orbital theory for organic chemists. Wiley, New York,
    pp. 380–391 and references therein. The simple H€uckel method and its atomic orbital and
    molecular orbital background are treated in considerable depth in Zimmerman HE (1975)
    Quantum mechanics for organic chemists. Academic, New York, chapter 4

  7. See any introductory book on linear algebra

  8. A detailed treatment: Streitweiser A (1961) Molecular orbital theory for organic chemists.
    Wiley, New York, chapter 1

  9. Simons J, Nichols J (1997) Quantum mechanics in chemistry. Oxford University Press,
    New York, p 133

  10. Carey FA, Sundberg RJ (1990) Advanced organic chemistry. Part A, 3rd edn. Plenum,
    New York, pp 30–34

  11. Jean Y, Volatron F (1993) An introduction to molecular orbitals. Oxford University Press,
    New York, pp 143–144

  12. (a) Schultz PA, Messmer RP (1993) J Am Chem Soc 115:10925, 10938, 10943. (b) Karadakov
    PB, Gerratt J, Cooper DL, Raimondi M (1993) J Am Chem Soc 115:6863

  13. (a) Lowry TH, Richardson KS (1969) Mechanism and theory in organic chemistry. Harper &
    Row, New York, pp 26, 270. (b) Streiwieser A, Caldwell RA, Ziegler GR (1969) J Am Chem
    Soc 91:5081, and references therein

  14. (a) Dewar MJS (1969) The molecular orbital theory of organic chemistry. McGraw-Hill, New
    York, pp 92–98. (b) An interpretation ofaandbwhich gives for simple diatomics semiquan-
    titative accuracy for bond lengths and accurate bond energies: Magnasco V (2002) Chem Phys
    Lett 363:544

  15. (a) For a short review of the state of MO theory in its early days see Mulliken RS (1935)
    J Chem Phys 3:375. (b) A personal account of the development of MO theory: Mulliken RS
    (1989) Life of a scientist: an autobiographical account of the development of molecular orbital
    theory with an introductory memoir by Friedrich Hund. Springer-Verlag, New York. (c) For


References 169

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