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.

Literature Discussion of "A stable compound of helium and sodium at high pressure"

Submitted by Nicole Crowder / University of Mary Washington on Sat, 06/03/2017 - 11:26
Description

This paper describes the synthesis of a stable compound of sodium and helium at very high pressures. The paper uses computational methods to predict likely compounds with helium, then describe a synthetic protocol to make the thermodynamically favored Na2He compound. The compound has a fluorite structure and is an electride with the delocalization of 2e- into the structure.

This paper would be appropriate after discussion of solid state structures and band theory.

The questions are divided into categories and have a wide range of levels.

KINETICS - Computations vs. Experiment

Submitted by Teresa J Bixby / Lewis University on Sat, 03/25/2017 - 12:10
Description

<p>This activity has students use Spartan to build an energy diagram for an SN2 reaction as a function of bond length. The activation energy can then be used to determine the rate constant for the reaction. After a few intoductory questions to orient general chemistry students to the organic reaction (with a short class discussion), the instructions lead them step-by-step to build the energy diagram for CH&lt;sub&gt;3&lt;/sub&gt;Cl + Cl- --&gt; Cl- + CH&lt;sub&gt;3&lt;/sub&gt;Cl.

calistry calculators

Submitted by Adam Johnson / Harvey Mudd College on Wed, 01/18/2017 - 18:17
Description

I just stumbled on this site while refreshing myself on the use of Slater's rules for calculating Zeff for electrons. There are a variety of calculators on there including some for visualizing lattice planes and diffraction, equilibrium, pH and pKa, equation balancing, Born-Landé, radioactive decay, wavelengths, electronegativities, Curie Law, solution preparation crystal field stabilization energy, and more.

I checked and it calculated Zeff correctly but I can't vouch for the accuracy of any of the other calculators. 

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