# A DFT Study of Metal Pentacarbonyls

## In-Class Activity

Submitted by Sibrina Collins, The Charles H. Wright of Museum of African American HistoryMetal carbonyls are the most widely studied organometallic complexes. This exercise uses Gaussian with the GaussView interface to investigate the role of the metal centers on backbonding to the CO ligand. Density Functional Theory (DFT) methods were used to evaluate two classic metal pentacarbonyls, namely Fe(CO)_{5} and Ru(CO)_{5}.

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CollinsComputationalChemistry2013.doc | 36 KB |

There are various goals for this activity, which reinforces fundamental inorganic chemistry concepts learned in early courses.

- The student will apply concepts focused on symmetry and point groups.
- The student will apply concepts focused on bonding theories (e.g. Valence Shell Electron Pair Repulsion Theory).
- Perform DFT calculations to find the minima and vibrational frequencies using GaussView/Gaussian.
- The student will be able to compare metal carbonyl complexes and predict which should have the highest average CO stretching frequency.

You need a computational program to be able to complete the DFT calculations. Gaussian with the GaussView interface is a reasonable method, but WebMO/Gaussian should work reasonably as well.

## Comments

## Sibrina,This is a nice

Sibrina,

This is a nice exercise. I think it will help students link VSEPR theory with more sophisticated bonding models.

## Anthony,Thanks! This was my

Anthony,

Thanks! This was my first time incorporating DFT in my Advanced course and it worked out well.

SNC