The Molecular Modeling Wokbook of Organic Chemistry by Warren J. Hehre

By Warren J. Hehre

Molecular modeling is already well-established as a vital chemical study device, and increasingly more is changing into an enormous skill to profit chemistry. This e-book makes it attainable. This booklet is designed for use together with any modern natural chemistry textbook.

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CH3CH3 + 2 H + 2 CH4 2 × − 4 = −8 −3 −3 + (2 × +1) = − 4 The Grignard reaction is often one of the first reactions encountered for the preparation of organometallic compounds. As such it provides a method for the conversion of an alkyl bromide to an alkane. From the example shown below it is seen that the overall oxidation level change from the organic reactants to the products is from 0 to −2, so a reduction has occurred. Magnesium is the reductant and is itself oxidized from 0 to +2 oxidation state.

Because the bonding MO is filled and the antibonding MO is unfilled, the system is at a lower net energy than the individual AOs and bond formation takes place. 5 (the antibonding orbitals are indicated by the asterisk). Overlap of an sp3 AO on a carbon with a 1s AO on a hydrogen gives a σ -bonding MO that is filled with two electrons and an unfilled, higher energy, antibonding MO termed a σ ∗ MO. Likewise, overlap of two 2p AOs on carbon gives a π MO which contains a shared pair of e− and a π ∗ MO which is of higher energy and is unfilled.

In this case a hydroxy group is added to each carbon of the olefin group, and the addition is termed an oxidative addition since the diol product is at a higher oxidation level than the alkene reactant. Oxidation of the carbon atoms of the alkene takes place in the first step, which is the reaction with OsO4 to produce the intermediate osmate ester. O H H −1 H H −1 O Os O OsO4 HO O H H R 0 R 0 OH Zn H R 0 R 0 H + Zn+2 + OsO2 OXIDATION LEVEL CHANGES DURING REACTIONS 39 Zinc serves to further reduce osmium and free the diol product.

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The Molecular Modeling Wokbook of Organic Chemistry by Warren J. Hehre
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