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.
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
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
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.
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): 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
This paper is a meaty communication that covers novel bonding of 4 e- π-donors to a 14-electron species. Requires students to apply their knowledge of electron counting and organometallic bonding to ligands that are acting in novel ways. This also includes exercises dealing with chemical information and general questions that require students to put the science in context.
This experiment is a computational supplement to Part B of the tin chemistry described in "Synthesis and Technique in Inorganic Chemistry" (Exp 7; see below for the complete citation).* Students will optimize and compute IR spectra for the cis and trans and corresponding linkage isomers of tetrachlorbis(dimethylsulfoxide) tin(IV). A comparison of experimental (IR spectra) and computational data (enthalpies of formation; IR spectra) will aid them in determining the most likely product of this simple synthesis and in identifying the S-O vibrations in their experimental spectrum.