TIGER

Journal Articles: 25 results
Six Pillars of Organic Chemistry  Joseph J. Mullins
This article focuses on a core set of conceptselectronegativity, polar covalent bonding, inductive and steric effects, resonance, and aromaticitythe proper application of which can explain and predict a wide variety of chemical, physical, and biological properties of molecules and conceptually unite important features of general, organic, and biochemistry.
Mullins, Joseph J. J. Chem. Educ. 2008, 85, 83.
Bioorganic Chemistry |
Covalent Bonding |
Hydrogen Bonding |
Mechanisms of Reactions |
Periodicity / Periodic Table |
Reactive Intermediates |
Resonance Theory
The Mechanism of Covalent Bonding: Analysis within the Hückel Model of Electronic Structure  Sture Nordholm, Andreas Bäck, and George B. Bacskay
Hckel molecular orbital theory is shown to be uniquely useful in understanding and interpreting the mechanism of covalent bonding. Using the Hckel 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
Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction (HL-CI)  Stéphane Humbel
A method to obtain the weights of Lewis structures from Hckel calculations is presented and tested against established ab initio methods.
Humbel, Stéphane. J. Chem. Educ. 2007, 84, 1056.
Computational Chemistry |
Lewis Structures |
Theoretical Chemistry |
Quantum Chemistry |
Resonance Theory |
Valence Bond Theory
On the Role of d Orbital Hybridization in the Chemistry Curriculum  John Morrison Galbraith
The use of d-orbital hybridization to describe hypervalent molecules should be removed from the general chemistry curriculum. The case of bonding in sulfur hexaflouride can illustrate that no theory provides all the right answers all the time.
Galbraith, John Morrison. J. Chem. Educ. 2007, 84, 783.
Computational Chemistry |
MO Theory |
Valence Bond Theory
A Unified Approach to Electron Counting in Main-Group Clusters  John E. McGrady
A unified approach to electron counting in main-group cluster chemistry is presented, wherein the different classes, electron-rich, electron-precise, and electron-deficient, are viewed simply as different regions of a continuum defined by two variables, vertex count and valence electron count.
McGrady, John E. J. Chem. Educ. 2004, 81, 733.
Main-Group Elements |
MO Theory
The Anomalous Reactivity of Fluorobenzene in Electrophilic Aromatic Substitution and Related Phenomena  Joel Rosenthal and David I. Schuster
Extensive analysis of the reactivity of fluorobenzene (electrophilic substitution); includes resonance and other inductive effects, acidities of fluorinated aromatic compounds, and properties of other organofluorine compounds.
Rosenthal, Joel; Schuster, David I. J. Chem. Educ. 2003, 80, 679.
Aromatic Compounds |
Mechanisms of Reactions |
Synthesis |
Electrophilic Substitution |
Enrichment / Review Materials |
Resonance Theory
The Role of Lewis Structures in Teaching Covalent Bonding  S. R. Logan
Difficulties with the Lewis theory of covalent bonding and upgrading it to the Molecular Orbital theory.
Logan, S. R. J. Chem. Educ. 2001, 78, 1457.
Covalent Bonding |
MO Theory |
Nonmajor Courses |
Learning Theories |
Lewis Structures |
Molecular Properties / Structure
Hybridization and Structural Properties
(re
J. Chem. Educ. 1998, 75, 888-890)  Victor M. S. Gil
Clarifying cause-effect relationships between orbital hybridization and structural properties.
Gil, Victor M. S. J. Chem. Educ. 2001, 78, 31.
MO Theory |
Instrumental Methods |
NMR Spectroscopy |
Molecular Properties / Structure
Hybridization and Structural Properties
(re
J. Chem. Educ. 1998, 75, 888-890)  Victor M. S. Gil
Clarifying cause-effect relationships between orbital hybridization and structural properties.
Gil, Victor M. S. J. Chem. Educ. 2001, 78, 31.
MO Theory |
Instrumental Methods |
NMR Spectroscopy |
Molecular Properties / Structure
Organizing Organic Reactions: The Importance of Antibonding Orbitals  David E. Lewis
It is proposed that unoccupied molecular orbitals arbitrate much organic reactivity, and that they provide the basis for a reactivity-based system for organizing organic reactions. Such a system is proposed for organizing organic reactions according to principles of reactivity, and the system is discussed with examples of the frontier orbitals involved.
Lewis, David E. J. Chem. Educ. 1999, 76, 1718.
Covalent Bonding |
Mechanisms of Reactions |
MO Theory
Lewis Structures Are Models for Predicting Molecular Structure, Not Electronic Structure  Gordon H. Purser
This article argues against a close relationship between Lewis dot structures and electron structure obtained from quantum mechanical calculations. Lewis structures are a powerful tool for structure prediction, though they are classical models of bonding and do not predict electronic structure.
Purser, Gordon H. J. Chem. Educ. 1999, 76, 1013.
Molecular Properties / Structure |
Covalent Bonding |
Computational Chemistry |
Quantum Chemistry |
MO Theory |
Learning Theories |
Lewis Structures |
Molecular Modeling
A Simple Qualitative Molecular-Orbital/Valence-Bond Description of the Bonding in Main Group "Hypervalent" Molecules  Owen J. Curnow
A multicenter valence-bond/molecular-orbital bonding scheme for main group "hypervalent" molecules is proposed which extends the 3-center-4-electron (3c-4e) bonding model of Rundle and Pimentel to include 4c-6e, 5c-8e, and 6c-10e bonds. This model allows the determination of bond orders and a rationalisation of bond distances.
Curnow, Owen J. J. Chem. Educ. 1998, 75, 910.
Covalent Bonding |
MO Theory |
Theoretical Chemistry |
Main-Group Elements |
Molecular Properties / Structure
The generation of 2-D and 3-D electron density maps using high performance computing technology   Denniston, Michael L.
Describes a method for producing computer-generated images that show the buildup of electron density at any position within a molecular structure.
Denniston, Michael L. J. Chem. Educ. 1993, 70, A76.
MO Theory |
Quantum Chemistry
Experiments illustrating metal-insulator transitions in solids  Keller, Steven W.; Mallouk, Thomas E.
Experiments and demonstrations to expose undergraduate students to electronic properties of solids.
Keller, Steven W.; Mallouk, Thomas E. J. Chem. Educ. 1993, 70, 855.
Crystals / Crystallography |
Semiconductors |
MO Theory |
Materials Science
MO theory made visible  Mealli, Carlo; Proserpio, Davide M.
114. The authors present an automated package of programs to perform MO calculations and their graphical illustration.
Mealli, Carlo; Proserpio, Davide M. J. Chem. Educ. 1990, 67, 399.
MO Theory
ESR studies and HMO calculations on benzosemiquinone radical anions: A physical chemistry experiment  Beck, Rainer; Nibler, Joseph W.
For this laboratory study, several benzosemiquinone radical anions were chosen since they are long-lived and are easily made from inexpensive source materials. The effects of molecular symmetry and of different substituents attached to the aromatic ring system are also readily seen.
Beck, Rainer; Nibler, Joseph W. J. Chem. Educ. 1989, 66, 263.
Spectroscopy |
MO Theory |
Aromatic Compounds
Recent advances in the concept of hard and soft acids and bases  Pearson, Ralph G.
The hard / soft acids / bases principle has been justifiably criticized because of the lack of a precise definition of hardness and the inability to quantify this property; recent developments have overcome these objections, however.
Pearson, Ralph G. J. Chem. Educ. 1987, 64, 561.
Acids / Bases |
Coordination Compounds |
MO Theory |
Oxidation / Reduction
Structure-resonance theory for pericyclic transition states  Herndon, William C.
The purpose of this article is to show that structure-resonance theory can be used to understand the effects of structure or substituents on the rates of thermal pericyclic reactions.
Herndon, William C. J. Chem. Educ. 1981, 58, 371.
Aromatic Compounds |
Resonance Theory |
Molecular Properties / Structure
The perturbational MO method for saturated systems  Herndon, William C.
Outlines a molecular orbital approach to the problem of predicting and correlating bond dissociation energies in saturated hydrocarbons.
Herndon, William C. J. Chem. Educ. 1979, 56, 448.
MO Theory |
Alkanes / Cycloalkanes |
Free Radicals |
Mechanisms of Reactions
Novel pictorial approach to teaching MO concepts in polyatomic molecules  Hoffman, D. K.; Ruedenberg, K.; Verkade, J. G.
Methods used in a one-quarter course to familiarize students with the general applicability of delocalized and localized molecular orbitals to polyatomic systems; includes examples of delocalized and localized molecular orbitals of XeF2, C3H3+, CH4, and CO2.
Hoffman, D. K.; Ruedenberg, K.; Verkade, J. G. J. Chem. Educ. 1977, 54, 590.
MO Theory |
Atomic Properties / Structure
The LMO description of multiple bonding and multiple lone pairs  England, Walter
Examines localized molecular orbitals and the description of multiple bonds and lone pairs.
England, Walter J. Chem. Educ. 1975, 52, 427.
Covalent Bonding |
MO Theory
Localized and delocalized molecular orbital description of methane  Bernett, William A.
The purpose of this article is to show that the relationship between localized and delocalized molecular orbitals can be easily demonstrated for the case of methane.
Bernett, William A. J. Chem. Educ. 1969, 46, 746.
Molecular Properties / Structure |
MO Theory
Simplified molecular orbital approach to inorganic stereochemistry  Gavin, R. M., Jr.
The purpose of this paper is to outline the simplest of the Huckel-type molecular orbital models for inorganic molecules and to explore the information on molecular geometry implicit in this model.
Gavin, R. M., Jr. J. Chem. Educ. 1969, 46, 413.
MO Theory |
Stereochemistry |
Molecular Properties / Structure |
VSEPR Theory
Aromatic substitution  Duewell, H.
Reports on the use of the molecular orbit theory in a qualitative approach to the activation and orientation of substitution in aromatic systems.
Duewell, H. J. Chem. Educ. 1966, 43, 138.
Aromatic Compounds |
MO Theory |
Mechanisms of Reactions
Rules for molecular orbital structures  Meislich, Herbert
In view of the fact that molecular orbital theory makes more correct predictions and avoids the misconceptions that arise in the minds of novice students when they are exposed to resonance theory, it would be better to use M.O. theory as much as possible in teaching organic chemistry.
Meislich, Herbert J. Chem. Educ. 1963, 40, 401.
MO Theory |
Resonance Theory