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Computational Chemistry

In: Science

Submitted By moonstone71
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Dr.David H. Magers gave a very interesting presention on computational chemistry. This presentation allowed us to see a different side of the molecular approach. He explained thoroughly the modeling of chemical reactions. This modeling of chemical reactions saves time and allows researches to study in detail structures of an atom or molecule that can only be done by computer. There are different types of modeling reactions that are comparable. Homodesmic equations in particlar is one excellent way to determine strain energies. There are different types of strain. Baeyer strain, stretching or compression strain, Pitzer strain, and Dunitz Shomaker strain are examples. Many studies revolve around cyclopropane and cyclobutane strain energies. Dr. Magers explained why these two types of strain in particular are similar. He also went on to explain the method for calculating and interpreting strain energies in a chemical equation. The presentation went on to support computational details of strain energies. Azetidine and phosphetane are computed within homodesmic, isodesmic, and the hyperhomodesmic models. Model equations allowed us insight into computational details of these strain energies. Results of the strains were included to showcase different results yielded through computational chemistry. Computation of gas phase enthalpies was included to further testify to the importance of computational chemistry. Computational chemistry provides a very unique way of calculating thermodynamic quantities in an accurate manner. Composite methods are frequently used in computations. Overall, Dr. Magers presentation allowed detailed insight into the world of computational chemistry. He examined different strains along with different methods for interpreting chemical equations. Composite methods along with density functional methods were examined.We are able

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