1.7. A Combined Valence Bond and Molecular Orbital Theory Approach to Covalent Bonding
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Computational Analysis of Stereospecificity in the Cope RearrangementLaura Glish and Timothy W. Hanks Experimental product distributions from the Cope rearrangement of disubstituted 1,5-hexadienes can be readily understood by computer modeling of the various possible transitions states. Visual analysis of these geometries allow students to interpret the computational results by analogy to the familiar chair and boat conformations of substituted cyclohexanes. Glish, Laura; Hanks, Timothy W. J. Chem. Educ.2007, 84, 2001.
Alkenes |
Computational Chemistry |
Conformational Analysis |
Medicinal Chemistry |
MO Theory |
Molecular Modeling |
Mechanisms of Reactions
Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry StudentsJason K. Pearson Presents a laboratory exercise in which students use traditional second-year concepts such as the rigid rotor and harmonic oscillator approximations in conjunction with Gaussian 03 to reinforce practical aspects of computational chemistry. Pearson, Jason K. J. Chem. Educ.2007, 84, 1323.
Werner and Jørgensen Bond TheoryDavid M. Whisnant, Laura Yindra This simulation begins in the period around 1870 when chemistry is beginning to be organized. The concept, introduced by Kekulé and Couper, of tetravalent carbon atoms capable of linking to each other has permitted the rise of structural concepts in organic chemistry.
Nomenclature / Units / Symbols |
Valence Bond Theory
The Evolution of Bond TheoryDavid M. Whisnant, Laura Yindra In chemistry lectures we have little time to discuss the history of chemistry. This simulation begins with the development of valence concepts in the 19th century. We will step back into the 19th century to see how theories of chemical combination changed during that time.
Nomenclature / Units / Symbols |
Valence Bond Theory
Interactive Molecular OrbitalsWilliam F. Coleman The majority of Introductory Chemistry texts provide students with an adequate introduction to the visual aspects of the molecular orbital model for homonuclear diatomic molecules. The treatment of heteronuclear diatomic and polyatomic molecules is less uniform. Heteronuclear diatomics, when mentioned, are invariably treated as being derived from homonuclear diatomics. While the atomic orbital energy level differences in heteronuclear diatomics is sometimes pictured, the consequences of those differences for the resultant molecular orbitals are rarely discussed. The discussion of polyatomic molecular orbitals in these texts is limited to showing that parallel p-orbitals produce delocalized pi molecular orbitals. The molecules typically mentioned in this context are benzene, nitrate ion and carbonate ion. However, It is rarely pointed out that the six p-orbitals in benzene would form 6 pi molecular orbitals, and that only one of these orbitals would look like the picture in the text.These interactive modules are designed to clarify this subject.
