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).
This is the first 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).
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.
This is a literature discussion based on a 2018 Inorganic Chemistry paper from the Lehnert group titled “Mechanism of N–N Bond Formation by Transition Metal–Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases“(DOI: 10.1021/acs.inorgchem.7b02333).
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.
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.
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.
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.
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.
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.