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.

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

Lanthanum gallium bismuthide

Submitted by Maggie Geselbracht / Reed College on Wed, 04/02/2008 - 01:55
Description
This paper describes the synthesis and characterization of a new structurally interesting polybismuthide. The bonding is understood through band structure calculations and a retrotheoretical approach, analyzing the interactions of smaller substructures. Discussion is focused on the Ga-Ga bonding interactions and the weaker Ga-Bi and Bi-Bi interactions within the one-dimensional bismuth ribbons.

The Lanthanide Contraction

Submitted by Maggie Geselbracht / Reed College on Fri, 02/08/2008 - 01:20
Description

This recent article discusses a series of isostructural complexes across the lanthanides using a multidentate ligand.  In these structures, the lanthanides are all eight-coordinate, bonded to all oxygen donors.  Copious structural data is presented that provides excellent experimental verification of the lanthanide contraction.  

Generating LGOs (SALCs)

Submitted by Adam Johnson / Harvey Mudd College on Fri, 01/04/2008 - 19:12
Description

    After several days of lecturing on the topic of polyatomic molecular orbital diagrams, students break into small groups of 3-4 and form LGO’s that can be used to interact with a central atom to form a Molecular Orbital (MO) diagram.  This assignment is part of a larger 4-5 week unit on MO theory.