By Francis A. Carey
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Extra info for Advanced Organic Chemistry: Part A: Structure and Mechanisms: Structure and Mechanisms Pt. A by Francis A. Carey (2005-01-12)
Curtiss, J. Chem. Phys. 90:5622 (1989); L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94:7221 (1991). d. M. Sana and M. T. Nguyen, Chem. Phys. Lett. 196:390 (1992). e. D. W. Rogers and F. W. McLafferty, J. Phys. Chem. 99:1375 (1993). f. M. Selmi and J. Tomasi, J. Phys. Chem. 99:5894 (1995). g. M. N. Glukhovtsev and S. Laiter, Theor. Chim. Acta 92:327 (1995). h. A. Nicolaides and L. Radom, J. Phys. Chem. 98:3092 (1994). Substituent effects on intermediates can also be analyzed by MO methods.
Which gives the electron density at atom r as the sum over all the occupied MOs of the product of the number of electrons in each orbital and the square of the coef®cient at atom r for each orbital. 10. There are seven MOs generated from the three hydrogen 1s and the carbon 2s, 2px , 2py , and 2pz atomic orbitals. The electron densities are calculated from the coef®cients of c1 , c2 , and c3 only, because these are the occupied orbitals for the six-electron system. 812 electrons. Because neutral carbon has four valence electrons, its net charge in the methyl cation is 0:435.
Schleyer, J. Comput. Chem. 15:596 (1994). These structural effects are also found by MO calculations. 4. HuÈckel Molecular Orbital Theory Before computers enabled elaborate MO calculations to be performed routinely, it was essential that greatly simplifying approximations be applied to the molecules of interest to organic chemists. The most useful of these approximations were those incorporated in HuÈckel molecular orbital (HMO) theory for treatment of conjugated systems. HMO theory is based on the assumption that the p system can be treated independently of the s framework in conjugated planar molecules and that it is the p system that is of paramount importance in determining the chemical and spectroscopic properties of conjugated polyenes and aromatic compounds.