Electronic Structure of Organic Molecules

T. E. Peacock, The Electronic Structure of Organic Molecules Pergamon, Oxford (1972). 

L. N. Ferguson, Electron Structures of Organic Molecules, Prentice-Hall, New York, 1952, p. 57. 

In the context of an introduction to organic aspects of photochemistry, a simple molecular orbital description of the electronic structure of organic molecules provides the most convenient qualitative framework in which to discuss the formation of electronically excited states by the absorption of light. It is normally assumed that the inner-shell electrons of the constituent atoms of a molecule remain unaltered in the molecule itself linear combinations of the remaining, va lence-shell atomic orbitals then provide molecular orbitals that can be used to describe the outer electronic structure in the molecule. 

The theoretical studies applying cluster model approach [148, 149] and periodic approximation [150] devoted to the description of interaction of dickite and kaolinite with the FA, MFA and DMSO molecules have been performed. These works have studied the position and the orientation of the adsorbed and intercalated organic molecules with respect to the surface of mineral, interaction between the organic molecule and the mineral, interaction energy, the influence of the intercalation and adsorption on changes of geometry parameters, electron structures of organic molecules, and the surfaces of the minerals. 

Martin Klessinger, Electronic Structure of Organic Molecules Basic Idea of Quantum Mechanical Analyses, Verlag Chemie, Weinheim, 1982. 

K. Raghavachari, R. A. Whiteside, J. A. Pople, and P. v. R. Schleyer, ]. Am. Chem. Soc., 103, 5649 (1981). Molecular Orbital Theory of the Electronic Structure of Organic Molecules. 40. Structures and Energies of C1-C3 Carbocations, Including Effects of Electron Correlation. 

A. S, Dimoglo, Chim. -Pharm. Zh. 19, 438 (1985). The Compositional Method of Description of the Electronic Structure of Organic Molecules Oriented to Computer Analysis of SAR (Russian). 

Although the results of HMOT are easy to obtain, and many excellent treatments of the quantitative methodology are available, computer programs should not be treated as "black boxes". Hence, it is useful to understand how HMOT is implemented. Here we will provide a brief overview of the manner in which Hiickel theory is applied, the results obtained from HMOT, and some examples of how it provides useful and general qualitative insights into the electronic structures of organic molecules. 

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