CompChem 03: Choice of Theoretical Method

Submitted by Joanne Stewart / Hope College on Mon, 05/20/2019 - 10:54
Description

This is the third in a series of exercises used to teach computational chemistry. It has been adapted, with permission, from a Shodor CCCE exercise (http://www.computationalscience.org/ccce). It uses the WebMO interface for drawing structures and visualizing results. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

In the exercise, students compare the computational results (structures and energies) for different theoretical methods and basis sets.

CompChem 02: Introduction to WebMO

Submitted by Joanne Stewart / Hope College on Mon, 05/20/2019 - 10:11
Description

This is the second in a series of exercises used to teach computational chemistry. It has been adapted, with permission, from a Shodor CCCE exercise (http://www.computationalscience.org/ccce).

It was tested on WebMO Version 18 but should work with minimal modification on earlier versions. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).

5-ish Slides About Bridging Hydrides and the [Cr(CO)5HCr(CO)5] anion

Submitted by Kyle Grice / DePaul University on Thu, 01/31/2019 - 13:52
Description

This set of slides was made for my Organometallics class based on questions about bridging hydrides and specifically the chromium molecule. I decided to make these slides to answer the questions, and do a DFT calc to show the MO's involved in bonding of the hydride. 

 

Interpreting Reaction Profile Energy Diagrams: Experiment vs. Computation

Submitted by Douglas A. Vander Griend / Calvin College on Sat, 06/23/2018 - 10:56
Description

The associated paper by Lehnert et al. uses DFT to investigate the reaction mechanism whereby a flavodiiron nitric oxide reductase mimic reduces two NO molecules to N2O. While being a rather long and technical paper, it does include several figures that highlight the reaction profile of the 4-step reaction. This LO is designed to help students learn how to recognize and interpret such diagrams, based on free energy in this case. Furthermore, using a simple form of the Arrhenius equation (eq.

Bonding and MO Theory in Flavodiiron Nitrosyl Model Complexes - Foundation Level

Submitted by James F. Dunne / Central College on Fri, 06/22/2018 - 22:31
Description

This acitivty is a foundation level discussion of the Nicolai Lehnert paper, "Mechanism of N-N Bond Formation by Transition Metal-Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases".  Its focus lies in discussing MO theory as it relates to Lewis structures, as well as an analysis of the strucutre of a literature paper.

Inorganic Chemistry Laboratory

Submitted by Anne Bentley / Lewis & Clark College on Wed, 01/17/2018 - 13:58
Description

Introduction to classical and modern techniques for
synthesizing inorganic compounds of representative and transition
metal elements and the extensive use of IR, NMR, mass, and UV-visible
spectroscopies and other physical measurements to characterize
products. Syntheses and characterization of inorganic and organic
materials/polymers are included. Attendance at departmental seminars
required. Lecture, laboratory, oral presentations.

Inorganic Chemistry I with Laboratory

Submitted by Chip Nataro / Lafayette College on Mon, 01/15/2018 - 12:17
Description

Introduces the theories of atomic structure and bonding in main-group and solid-state compounds. Common techniques for characterizing inorganic compounds such as NMR, IR, and mass spectrometry are discussed. Descriptive chemistry of main group elements is examined. Conductivity, magnetism, superconductivity, and an introduction to bioinorganic chemistry are additional topics in the course. In lieu of the laboratory, students have a project on a topic of their choice. Serves as an advanced chemistry elective for biochemistry majors.

Inorganic Chemistry I

Submitted by Chip Nataro / Lafayette College on Mon, 01/15/2018 - 11:32
Description

Introduces the theories of atomic structure and bonding in main-group and solid-state compounds. Common techniques for characterizing inorganic compounds such as NMR, IR, and mass spectrometry are discussed. Descriptive chemistry of main group elements is examined. Conductivity, magnetism, superconductivity, and an introduction to bioinorganic chemistry are additional topics in the course. In lieu of the laboratory, students have a project on a topic of their choice. Serves as an advanced chemistry elective for biochemistry majors.

Subscribe to Computer modeling