TIGER

Journal Articles: 14 results
A Set of Hands-On Exercises on Conformational Analysis  Silvina C. Pellegrinet and Ernesto G. Mata
This article describes a set of comprehensive exercises on conformational analysis that employs a hands-on approach by the use of molecular modeling kits. In addition, the exercises provide illustrations of other topics such as nomenclature, functional groups, and isomerism, and introduce some notions of chirality.
Pellegrinet, Silvina C.; Mata, Ernesto G. J. Chem. Educ. 2005, 82, 73.
Alkanes / Cycloalkanes |
Conformational Analysis |
Constitutional Isomers |
Molecular Properties / Structure |
Stereochemistry
Molecular Modeling of Non-Trivial Cyclohexane Derivatives: A Discovery Approach  Gail Horowitz
An experiment is described that utilizes molecular modeling to study the effects of sp2 hybridization, bond elongation, and heteroatom substitution upon the stabilities of the axial and equatorial conformers of cyclohexane.
Horowitz, Gail. J. Chem. Educ. 2004, 81, 1006.
Molecular Modeling |
Alkanes / Cycloalkanes |
Computational Chemistry |
Molecular Properties / Structure
The Calculation of Standard Enthalpies of Formation of Alkanes: Illustrating Molecular Mechanics and Spreadsheet Programs  Eric Leigh Hawk
How group increment methods may be used to predict standard enthalpies of formation of alkanes is outlined as an undergraduate computational chemistry experiment. The experiment requires input and output data sets. Although users may create their own data sets, both sets are provided.
Hawk, Eric Leigh. J. Chem. Educ. 1999, 76, 278.
Computational Chemistry |
Molecular Modeling |
Molecular Properties / Structure |
Alkanes / Cycloalkanes |
Calorimetry / Thermochemistry
A Simple Molecular Orbital Treatment of the Barrier to Internal Rotation in the Ethane Molecule  Derek W. Smith
The origin of the barrier to internal rotation in the ethane molecule is explored in terms of elementary molecular orbital (MO) considerations. Emphasis is placed on the antibonding effect, i.e. the result that an antibonding MO is more destabilized than its bonding counterpart is stabilized, relative to the parent atomic orbitals (AOs). It is shown that, in the case of two equivalent AOs, this effect is approximately proportional to the square of the overlap integral.
Smith, Derek W. J. Chem. Educ. 1998, 75, 907.
Covalent Bonding |
MO Theory |
Stereochemistry |
Theoretical Chemistry |
Alkanes / Cycloalkanes
Cyclooctane conformational analysis via mechanical and computational models  Fitzgerald, Jeffrey P.
Description of an exercise in which students use both mechanical and computational models to identify and quantify various types of strains in different conformations of a molecule.
Fitzgerald, Jeffrey P. J. Chem. Educ. 1993, 70, 988.
Molecular Modeling |
Alkanes / Cycloalkanes |
Diastereomers
Use of polar maps in conformational analysis  Ounsworth, James P.; Weller, Larry
A relatively simple procedure to identify different or similar conformations of large ring structures (generating polar maps of torsional angles).
Ounsworth, James P.; Weller, Larry J. Chem. Educ. 1987, 64, 568.
Conformational Analysis |
Molecular Properties / Structure |
Alkanes / Cycloalkanes
Coulombic models in chemical bonding. III: Barrier to internal rotation in ethane  Sacks, Lawrence J.
In this paper, a problem of long standing will be considered: the barrier to internal rotation in ethane.
Sacks, Lawrence J. J. Chem. Educ. 1986, 63, 487.
Alkanes / Cycloalkanes |
Covalent Bonding |
Electrochemistry |
MO Theory |
Chemometrics |
Molecular Properties / Structure
The Curtin-Hammett principle and the Winstein-Holness equation: new definition and recent extensions to classical concepts  Seeman, Jeffery I.
The author briefly demonstrates that the C-H principle and the W-H equation have values far exceeding those originally intended.
Seeman, Jeffery I. J. Chem. Educ. 1986, 63, 42.
Alkanes / Cycloalkanes |
Aromatic Compounds |
Kinetics |
Equilibrium
An introduction to conformational analysis of ethane and butane  Flash, Patrick J.
60. Bits and pieces, 23. Introduces students to some conventions for drawing molecules and provides a brief tutorial and extensive drill work on the conformations of ethane and butane.
Flash, Patrick J. J. Chem. Educ. 1985, 62, 412.
Conformational Analysis |
Alkanes / Cycloalkanes |
Enrichment / Review Materials
The attractive and repulsive gauche effects  Juaristi, Eusebio
Focusses on 1,2-disubstituted ethanes and cyclohexanes and 5-substituted-1,3-heterocycles.
Juaristi, Eusebio J. Chem. Educ. 1979, 56, 438.
Molecular Properties / Structure |
Conformational Analysis |
Diastereomers |
Alkanes / Cycloalkanes |
Heterocycles
Conformations of substituted ethanes  Kingsbury, Charles A.
Provides a state-of-the-art view of conformational analysis, with an emphasis on sp3 hybridized acyclic molecules.
Kingsbury, Charles A. J. Chem. Educ. 1979, 56, 431.
Molecular Properties / Structure |
Conformational Analysis |
Alkanes / Cycloalkanes |
Diastereomers
The boat form of cyclohexane as viewed by Midwestern sailors  Lyle, Gloria; Lyle, Robert E.
Possible confusion regarding the boat analogy in describing the positions of hydrogens in cyclohexane.
Lyle, Gloria; Lyle, Robert E. J. Chem. Educ. 1973, 50, 655.
Molecular Properties / Structure |
Alkanes / Cycloalkanes |
Nomenclature / Units / Symbols
Quantitative studies of conformational energies in some cyclic compounds  Wyn-Jones, E.
The authors discuss methods that have proved to be versatile in determining conformational energies especially in heterocyclic molecules and in this article the principles involved in these methods and some complimentary results will be discussed.
Wyn-Jones, E. J. Chem. Educ. 1971, 48, 402.
Alkanes / Cycloalkanes |
Thermodynamics |
Constitutional Isomers |
NMR Spectroscopy |
Equilibrium
Conformational analysis in mobile systems  Eliel, Ernest L.
A review of conformational analysis and its application to mobile systems.
Eliel, Ernest L. J. Chem. Educ. 1960, 37, 126.
Conformational Analysis |
Molecular Properties / Structure |
Alkanes / Cycloalkanes