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chem 6320- molecular orbital theory

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CHEM 6320 Fall 2005 D. Molecular Orbital Theory 1. Introduction a. Bonding arises from the overlap of atomic orbitals, combining to form molecular orbitals, whose “clouds” surround two or more atomic nuclei.  b. The number of molecular orbitals is equal to the number of contributing atomic orbitals. c. In a molecular orbital (MO) diagram, the orbitals are filled up with available electrons (consistent with Pauli exclusion principle and Hund’s rules), filling orbitals with lowest energy first. d. Types of molecular orbitals  – σ : overlap where centers of electron density are on the axis common to the two nuclei ( ∞ C symmetry = infinite fold rotation axis)  – π : “sideways” overlap with C symmetry ( 2-fold rotation axis) and mirror plane 2  2. Qualitative Molecular Orbital Approach a. Total number of MO’s is e qual to total number of contributing AO’s in the basis set (  s, p, d ). Usually neglect the low-lying  s 1 ele ct rons f or  organic molecules. One could use hybrid AO’s, and would ultimately get the same solution. For delocalized app roach, it is eas ier to use pure AO’s; for symmetry approach, it is easier to use hybrid AO’s.  b. Symmetry of MO’s must c onform t o the symmetry of the molecule (all MO’s must be either symmetric or antisymmetric to all symmetry elements). c. Orthogonal AO’s do not interact. 17

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