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A Three-Dimensional Energy Surface for the Conformational Inversion of Cyclohexane
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Abstract
While it is well known that chair forms of cyclohexane can interconvert without passing through the boat conformation, the same statement frequently comprises a source of confusion regarding the location of the boat conformation on the energy surface of the conformational inversion of cyclohexane. To alleviate this problem, a novel three-dimensional energy diagram has been introduced showing explicitly how the chair forms of cyclohexane interconvert through twist conformations along a first reaction coordinate that coincides with the x direction of a Cartesian system of coordinates, while simultaneously the twist conformations have the potential to interconvert through boat conformation transition states (pseudorotation) along a second reaction coordinate that coincides with the y direction of the same system of coordinates.
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Organic ChemistryKeywords (Subject):
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This article has been cited by 9 ACS Journal articles (5 most recent appear below).
Toward Consistent Terminology for Cyclohexane Conformers in Introductory Organic Chemistry
Donna J. Nelson , Christopher N. BrammerJournal of Chemical Education2011 88 (3), 292-294Toward Consistent Terminology for Cyclohexane Conformers in Introductory Organic Chemistry
Donna J. Nelson , Christopher N. BrammerJournal of Chemical Education2011 88 (3), 292-294Recommended changes in use of cyclohexane conformers and their nomenclature will remedy inconsistencies in cyclohexane conformers and their nomenclature that exist across currently used organic chemistry textbooks. These inconsistencies prompted this ...
Conformational Properties of 1-Silyl-1-Silacyclohexane, C5H10SiHSiH3: Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum Chemical Calculations
Sunna Ó. Wallevik, Ragnar Bjornsson, Ágúst Kvaran, Sigridur Jonsdottir, Ingvar Arnason, Alexander V. Belyakov, Alexander A. Baskakov, Karl Hassler and Heinz OberhammerThe Journal of Physical Chemistry A2010 114 (5), 2127-2135Conformational Properties of 1-Silyl-1-Silacyclohexane, C5H10SiHSiH3: Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum Chemical Calculations
Sunna Ó. Wallevik, Ragnar Bjornsson, Ágúst Kvaran, Sigridur Jonsdottir, Ingvar Arnason, Alexander V. Belyakov, Alexander A. Baskakov, Karl Hassler and Heinz OberhammerThe Journal of Physical Chemistry A2010 114 (5), 2127-2135The molecular structure of axial and equatorial conformers of 1-silyl-silacyclohexane, C5H10SiHSiH3, and the thermodynamic equilibrium between these species were investigated by means of gas electron diffraction (GED), dynamic nuclear magnetic resonance (...
Cyclohexane Isomerization. Unimolecular Dynamics of the Twist-Boat Intermediate
Khatuna Kakhiani, Upakarasamy Lourderaj, Wenfang Hu, David Birney and William L. HaseThe Journal of Physical Chemistry A2009 113 (16), 4570-4580Cyclohexane Isomerization. Unimolecular Dynamics of the Twist-Boat Intermediate
Khatuna Kakhiani, Upakarasamy Lourderaj, Wenfang Hu, David Birney and William L. HaseThe Journal of Physical Chemistry A2009 113 (16), 4570-4580Direct dynamics simulations were performed at the HF/6-31G level of theory to investigate the intramolecular and unimolecuar dynamics of the twist-boat (TB) intermediate on the cyclohexane potential energy surface (PES). Additional calculations were ...
Conformational Properties of 1-Fluoro-1-silacyclohexane, C5H10SiHF: Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum Chemical Calculations
Andras Bodi, Ágúst Kvaran, Sigridur Jonsdottir, Egill Antonsson, Sunna Ó. Wallevik, Ingvar Arnason, Alexander V. Belyakov, Alexander A. Baskakov, Margit Hölbling and Heinz OberhammerOrganometallics2007 26 (26), 6544-6550Conformational Properties of 1-Fluoro-1-silacyclohexane, C5H10SiHF: Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum Chemical Calculations
Andras Bodi, Ágúst Kvaran, Sigridur Jonsdottir, Egill Antonsson, Sunna Ó. Wallevik, Ingvar Arnason, Alexander V. Belyakov, Alexander A. Baskakov, Margit Hölbling and Heinz OberhammerOrganometallics2007 26 (26), 6544-6550The molecular structures of axial and equatorial conformers of 1-fluorosilacyclohexane, C5H10SiHF, as well as the thermodynamic equilibrium between these species were investigated by means of gas electron diffraction (GED), dynamic nuclear magnetic ...
Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems
E. Goldstein , Andrew G. LeachJournal of Chemical Education2006 83 (3), 451Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems
E. Goldstein , Andrew G. LeachJournal of Chemical Education2006 83 (3), 451Plotting how the computed energy changes as one or two internal coordinates are varied while retaining a similar atomic arrangement simplifies the potential energy surface. This simplification makes it possible for students to reliably apply theoretical ...
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- Received: August 03, 2009
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