Synthesis and Molecular Modeling of Sodium Tetrathionate

Submitted by Kim Lance / Ohio Wesleyan University on Sat, 07/17/2010 - 12:01
Description
This experiment is a computational supplement to synthesis of sodium tetrathionate described in "Macroscale Inorganic Chemistry:  A Comprehensive Laboratory Experience".*  Students will synthesize one sulfur oxyanion (tetrathionate), optimize and compute IR spectra for their synthesized product.   In addition, students will predict (using symmetry arguments) and then compute the IR vibrational modes for six additional sulfur oxyanions.  A comparison of theoretical (IR spectra),

Exploring Molecular Orbitals With Spartan

Submitted by Maggie Geselbracht / Reed College on Thu, 01/21/2010 - 21:24
Description

Molecular models and selected molecular orbital surfaces and slices were calculated with Spartan for HF, LiH, CO2, XeF2, and BF3, and the results were used by students in an in-class activity (covering several class sessions) to answer a series of questions.

Computational Organometallic Chemistry

Submitted by Tom Cundari / University of North Texas, Chemistry, CASCaM on Mon, 08/31/2009 - 17:57
Description
Lecture given at NSF-CENTC 2008 workshop on modeling in organometallic chemistry.

d-orbitals in a variety of ligand geometries

Submitted by Flick Coleman / Wellesley College on Fri, 03/13/2009 - 20:54
Description

I developed this Jmol page to help my students see the relationship(s) between the ligands and metal d-orbitals in a number of different geometries.  Since the images are all rotatable, students who have difficulty looking at flat images and drawing appropriate conclusions have that barrier reduced or eliminated.  I have now used the application twice - this past fall in the second semester of introductory chemistry and a few weeks ago when I began ligand field theory in my inorganic course.  In both classes I received favorable comments.  A number of students in the inorganic course, who h

Interactive Spreadsheets for Inorganic Chemistry

Submitted by Lori Watson / Earlham College on Sun, 03/08/2009 - 15:28
Description

This web site contains a number of interactive spreadsheets, most of which are applicable to inorganic chemistry (or a physical chemistry class that uses inorganic examples).  Here's the list of the most relevant for most inorganic classes:

 

ABC kinetics - interactively plot concentration versus reaction extent for A, B and C in A -> B -> C by varying k values

Group 10 and 11 Metal Boratranes (Ni, Pd, Pt, CuCl, AgCl, AuCl, and Au+) Derived from a Triphosphine-Borane

Submitted by Lori Watson / Earlham College on Sun, 03/08/2009 - 15:21
Description
This is a guided set of questions for the paper: Group 10 and 11 Metal Boratranes (Ni, Pd, Pt, CuCl, AgCl,
AuCl, and Au+) Derived from a Triphosphine-Borane.  It was used to help students integrate the study of a variety of techniques (for example NMR, X-ray, computational studies) and basic organometallic chemistry into reading a "real" paper.

Using Computational Chemistry to discuss backbonding to CO

Submitted by Lori Watson / Earlham College on Sun, 03/08/2009 - 15:01
Description

This activity uses Gaussian with the WebMO interface to investigate the role of the metal in backbonding to CO as well as effects of the trans ligands. It can also be used as a way of introducing computational chemistry in an inorganic course.

Basics of Computational Chemistry

Submitted by Lori Watson / Earlham College on Sun, 03/08/2009 - 14:46
Description

I would use this VERY brief introduction to computational chemistry in my inorganic course to preface a computational based assignment.  While one learning goal for such an assignment might be familiarity with WebMO/Gaussian, understanding the background and theory of computational chemistry would generally be beyond the scope of the inorganic course.  However, I certainly want students to have some idea of what they are doing when they perform a calculation (optimization and frequency analysis of metal carbonyls, for example).  I've also included here handouts I use to explain how to use W

House: Inorganic Chemistry

Submitted by Adam Johnson / Harvey Mudd College on Mon, 01/12/2009 - 15:35
Description

House (Inorganic chemistry):  The book is divided into 5 parts:  first, an introductory section on atomic structure, symmetry, and bonding; second, ionic bonding and solids; third, acids, bases and nonaqueous solvents; fourth, descriptive chemistry; and fifth, coordination chemistry.  The first three sections are short, 2-4 chapters each, while the descriptive section (five chapters) and coordination chemistry section (seven chapters covering ligand field theory, spectroscopy, synthesis and reaction chemistry, organometallics, and bioinorganic chemistry.) are longer.  Each chapter includes

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