Computational Inorganic Chemistry: An Introduction

Submitted by Rebecca M. Jones / George Mason University on Wed, 03/09/2011 - 16:00

The attached lecture provides a brief overview to computational methods and introduces their application to inorganic systems.  Two specific literature examples are included.  I have given this lecture in a senior level advanced inorganic chemistry class for the past 3 years.

hybrid orbitals for main group and transition metal complexes

Submitted by Adam Johnson / Harvey Mudd College on Tue, 03/08/2011 - 22:58
This handout shows how the s, p and d orbitals of appropriate symmetry can mix in Cnv and Dnh point groups (n = 3-4). A high-level Gaussian calculation serves to "back up" my "back-of-the-envelope" drawings of some of the hybrid orbitals.

Synthesis and Molecular Modeling of Sodium Tetrathionate

Submitted by Kim Lance / Ohio Wesleyan University on Sat, 07/17/2010 - 12:01
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

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
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

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

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
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.