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AP Chemistry Chapter 9 (3)

Molecular Orbital Theory

Describes the electrons in molecules by using wave functions called molecular orbitals (MO). Molecular orbitals have many similarities with atomic orbitals. MO: Can hold a maximum of 2e- (with opposite spins). Has a definite energy. Unlike atomic orbitals, an MO is associated with an entire molecule, not a single atom. Whenever two atomic orbitals overlap, two molecular orbits form. o Overlapping of two 1s orbitals of hydrogen to form H2 produces two molecular orbits.

The lower energy MO of H2 concentrates electron density between the 2 nuclei. o Called the Bonding molecular orbital. Electron in this location is strongly attracted to both nuclei and thus more stable than it is as a 1s of hydrogen atom. Atoms are held together with a covalent bond.

AP Chemistry Chapter 9 (3)

Higher energy MO has little electron density. o Called the Antibonding molecular orbital. Atomic orbitals cancel each other out in this region

This MO excludes electrons from the region in which a bond must be formed. o Electrons are repelled from the bonding region. o Electron is less stable (higher energy level) than it is in the 1s of a hydrogen atom.

Sigma () molecular orbitals

o MO with the electron density centered about the internuclear axis. (H2). o Bonding sigma molecular orbit (1s) * o Nonbonding sigma molecular orbit ( 1s)

Molecular orbital diagram or Energy-level diagram


These diagrams show the interacting atomic orbitals on the left and right, and the MO in the middle.

Bonding orbital is lower in energy, and the antibonding orbital in higher in energy.

AP Chemistry Chapter 9 (3)

An MO can accommodate two electrons with opposite spins. The two electrons of the H2 occupy the lower energy 1s MO. Electrons occupying bonding molecular orbitals are bonding electrons. o Because the 1s is lower in energy than the 1s of the hydrogen atom, the H2 molecule is more stable than the H atom. Using Molecular orbital theory we would correctly predict that He would not form diatomic molecules, while Hydrogen would.

Bond Order Stability of a covalent bond is dependent on Bond Order Bond order = _ (# bonding e- - # antibonding e-) Bond order of zero indicates no bond exists (He) Bond order of 1 indicates a single bond Bond order of 2 indicates a double bond Bond order of 3. Bonding order of H2- = ?

AP Chemistry Chapter 9 (3)

Second Row MO rules: 1. The number of MOs formed equals the number of atomic orbitals combined. 2. Atomic orbitals combine most efficiently with atomic orbitals of similar energy. 3. As the amount of overlap of orbitals increases, the MO is lowered in energy, and antibonding MO is raised in energy. 4. Orbitals accommodate 2 e-, with opposite spin (Pauli exclusion principle) 5. When MOs have the same energy, 1 e- enters each orbital (with the same spin) before they pair (Hunds Rule).

AP Chemistry Chapter 9 (3)

Molecular orbitals of Li2

Four atomic orbitals combine to form 4 MO. The 1s orbitals interact to form 1s* & 1s. 2s Interact in the same way, 2s orbital overlap more effectively, due to being farther from the nucleus. There are four electrons in bonding orbitals and 2 in antibonding orbitals. Bond order = _(4-2) =1 o This indicates a single bond. Core electrons contribute almost nothing to bonding in molecule formation.

Be2 Diagram- Why would it not exist?

AP Chemistry Chapter 9 (3)

MOs from 2p atomic orbitals Much like the s orbitals, the p orbitals can combine in two ways. One concentrates the electron density and the other excludes electron density. (2p & 2p*) The other two p orbitals will concentrate electron density on opposite side of the line between the nuclei. These are molecular obitals We can get two 2p & 2p*. 2p is lower energy state than 2p 2p* is a higher energy state than 2p*

AP Chemistry Chapter 9 (3)

AP Chemistry Chapter 9 (3)

AP Chemistry Chapter 9 (3)