1.8 sp2 Hybrid Orbitals and the Structure of Ethylene
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Hardness of Solid Substances - Grinding A number of metals and nonmetals are ground with a mortar and pestle. The nonmetals shown here are all soft (due to weak intermolecular forces), but the metals vary in hardness.
The Mechanism of Covalent Bonding: Analysis within the Hückel Model of Electronic StructureSture Nordholm, Andreas Bäck, and George B. Bacskay Hckel molecular orbital theory is shown to be uniquely useful in understanding and interpreting the mechanism of covalent bonding. Using the Hckel model it can be demonstrated that the dynamical character of the molecular orbitals is related simultaneously to the covalent bonding mechanism and to the degree of delocalization of the electron dynamics. Nordholm, Sture; Bäck, Andreas; Bacskay, George B. J. Chem. Educ.2007, 84, 1201.
Covalent Bonding |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
Cis and Trans Isomers of CycloalkenesSusan E. Barrows and Thomas H. Eberlein The purpose of this article is to provide that analysis. In order for a cycloalkene to accommodate a trans double bond one or more of the following nonideal geometries must occur: a twisted p bond; pyramidal sp2-carbon atoms; nonideal sp3 bond angles; or longer than normal CC single and double bonds. This article provides a list of experimentally determined relative energies of the cis and trans isomers within the series cycloheptenecycloundecene, along with computationally derived energies at several levels of theory. It also examines the geometric distortions through which cycloalkenes relieve the strain introduced by a trans double bond. Barrows, Susan E.; Eberlein, Thomas H. J. Chem. Educ.2005, 82, 1334.
Computational Chemistry |
Molecular Modeling |
Alkenes |
Diastereomers
Understanding Rotation about a C=C Double BondSusan E. Barrows and Thomas H. Eberlein We present a simple method of introducing the concept of a flexible C=C pi bond into beginning organic chemistry courses. We report the energetic demands of partial twisting about the C=C bond in 2-butene as calculated using DFT, LMP2, and MCSCF methods. Finally, using the results of these calculations, we assessed the degree of strain introduced by the twisted nature of the C=C bond in trans cycloalkenes. Barrows, Susan E.; Eberlein, Thomas H. J. Chem. Educ.2005, 82, 1329.
