Basics of Computational Chemistry

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

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

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

Bonding and Electronic Structure of a 14-electron W(II) bound to 4-electron pi-donors

Submitted by Hilary Eppley / DePauw University on Sun, 01/11/2009 - 12:01
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. 

Computational Study of tetrachlorbis(dimethylsulfoxide) tin(IV) Linkage Isomers

Submitted by N. Fackler / Nebraska Wesleyan University on Wed, 07/16/2008 - 17:23

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.

Computational Modeling of a Molybdenum Piano Stool Complex

Submitted by N. Fackler / Nebraska Wesleyan University on Wed, 07/16/2008 - 15:28

This is a computational/molecular modeling supplement to the synthesis of  [1,3,5-C6H3(CH3)3]MoCO3 included in the third edition of  "Synthesis and Technique in Inorganic Chemistry" (see full citation below)*. Students optimize the model and compute an infrared spectrum and compare it to their experimental (solution) spectrum.

*G. S. Giorlami, T. B. Rauchfuss, R. J. Angelici  “Synthesis and Technique in Inorganic Chemistry: A Laboratory Manual”, Third Edition

Fivefold Bonding in Cr(I) Dimer

Submitted by Maggie Geselbracht / Reed College on Thu, 04/17/2008 - 19:47

This paper describes the synthesis and characterization of a Cr(I) dimer with a very short Cr-Cr distance.  Computational studies support fivefold bonding between the chromium atoms.  I have used this paper to introduce metal-metal multiple bonds and discuss the molecular orbital interactions of homonuclear diatomics including d-orbitals.  More generally, it is a nice example to stimulate the discussion of what constitutes a bond and the various interpretations of bond order.

Miessler and Tarr: Inorganic Chemistry, 3rd. Ed

Submitted by Nancy Williams / Scripps College, Pitzer College, Claremont McKenna College on Fri, 03/28/2008 - 16:44

Miessler and Tarr is an inorganic textbook which is is best suited to an upper-division one-semester inorganic course, though there is more material than can be covered in a single semester, so some choice of topics is necessary.  It is very well suited for a course oriented around structure, bonding, and reaction chemistry of transition metal compounds, but is very limited in its treatment of solids, main-group, descriptive chemistry, and bioinorganic.  Pchem would be helpful but is not necessary.  In particular, the treatment of MO theory is very in-depth.  The quality of end-of chapter p

Housecroft and Sharpe: Inorganic Chemistry, 3ed

Submitted by Lori Watson / Earlham College on Wed, 03/26/2008 - 20:01

Housecroft and Sharpe (Inorganic Chemistry, 3ed): This is a comprehensive inorganic textbook designed primarily for students at the Junior/Senior level. P-Chem would not be needed as a prerequisite for this text, but would be helpful. It includes both theoretical and descriptive material along with special topics, enough for a two semester course though it is easily adaptable to a one-semester "advanced inorganic" course by choosing only some topics. It is written in a clear and generally readable style and the full-color graphic contribute to student understanding.