Cart
Article
A Lewis Acid-Base Computational Chemistry Exercise for Advanced Inorganic Chemistry
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Abstract
A computational chemistry exercise dealing with Lewis acids and bases has been developed for use in advanced inorganic chemistry courses. The exercise employs ab initio or semiempirical quantum mechanical calculations to investigate the adducts of the Lewis acids BH3, BF3, BCl3, AlH3, and AlCl3 with the Lewis bases NH3 and PH3. Adducts of BCl3 with pyridine, 3,5-dimethylpyridine, and 2,6-dimethylpyridine are also investigated. Binding energies, geometric changes upon adduct formation, structural reorganizational energies, and partial atomic charges are calculated. Factors influencing binding energies between Lewis acids and bases can be inferred from the results.
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Inorganic ChemistryKeywords (Feature):
Teaching with TechnologyKeywords (Subject):
Acids / BasesCiting Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 4 ACS Journal articles (4 most recent appear below).
Interaction of Simple Ions with Water: Theoretical Models for the Study of Ion Hydration
Oscar N. Ventura , Jorge S. Gancheff and Carlos KremerJournal of Chemical Education2009 86 (12), 1403Interaction of Simple Ions with Water: Theoretical Models for the Study of Ion Hydration
Oscar N. Ventura , Jorge S. Gancheff and Carlos KremerJournal of Chemical Education2009 86 (12), 1403A computational experiment aimed to create and systematically analyze models of simple cation hydrates is presented. The changes in the structure (bond distances and angles) and the electronic density distribution of the solvent and the thermodynamic ...
Structure and Bonding in Group 14 Congeners of Ethene: DFT Calculations in the Inorganic Chemistry Laboratory
Bennett R. Streit and David K. GeigerJournal of Chemical Education2005 82 (1), 111Structure and Bonding in Group 14 Congeners of Ethene: DFT Calculations in the Inorganic Chemistry Laboratory
Bennett R. Streit and David K. GeigerJournal of Chemical Education2005 82 (1), 111A computational chemistry experiment for an advanced inorganic chemistry laboratory is described. DFT calculations are performed to determine the optimized geometries of compounds of the type H2E=EH2. Structural parameters are compared for E=C, Si, and ...
Lewis Acid-Base, Molecular Modeling, and Isotopic Labeling in a Sophomore Inorganic Chemistry Laboratory
Chip Nataro , Michaelle A. Ferguson , Katherine M. Bocage , Brian J. Hess , Vincent J. Ross and Daniel T. SwarrJournal of Chemical Education2004 81 (5), 722Lewis Acid-Base, Molecular Modeling, and Isotopic Labeling in a Sophomore Inorganic Chemistry Laboratory
Chip Nataro , Michaelle A. Ferguson , Katherine M. Bocage , Brian J. Hess , Vincent J. Ross and Daniel T. SwarrJournal of Chemical Education2004 81 (5), 722Lewis acid–base theory is taught in most inorganic courses. These concepts are typically studied in the laboratory, usually by the formation of an adduct. The reaction of t-BuNH3Cl with NaBH4 is a standard laboratory that allows students to prepare an ...
Integrating Molecular Modeling into the Inorganic Chemistry Laboratory
Craig D. MontgomeryJournal of Chemical Education2001 78 (6), 840Integrating Molecular Modeling into the Inorganic Chemistry Laboratory
Craig D. MontgomeryJournal of Chemical Education2001 78 (6), 840An exercise in molecular modeling is described for each of four common undergraduate lab experiments in inorganic chemistry. The molecular orbitals of BF3 and NMe3 are determined and examined as part of the experiment in which these two compounds combine ...
Tools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
History
- Received: August 03, 2009
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
