Moleculuar Computation and Visualization in Undergraduate Education (MoleCVUE)
Description

The MoleCVUE website contains several items that should be of interest to the VIPEr community, especially the activities.  Each activity is designed to be ready to deploy in lecture, laboratory, or as homework.  There are activities covering all of the major subdisciplines of chemistry (some more than others).  Some activities that might be of particular interest to VIPEr are "Group Theory", "VSEPR", and "Electron Configurations of Atoms and Ions".  All of the activities are written to use WebMO, but could be adapted for other systems.  Most activities are doable with the free or demo versi

Kevin Range / Commonwealth University of Pennsylvania Fri, 08/09/2024 - 13:01
Literature discussion for “Synthesis and characterization of a formal 21-electron cobaltocene derivative.”
Description

This is a literature discussion regarding electron counting.  It involves several opportunities for students to use CBC to determine electron counts themselves.  Then, it demonstrates the first case of a 21-electron complex, which leads to great discussion regarding the 18-electron rule.  Throughout the discussion, students are introduced to many structural and spectrochemical analyses, some of which may be new to them.

Wes Farrell / United States Naval Academy Wed, 05/15/2024 - 14:34
Theoretical Analysis of Fe K-edge XANES on Iron Pentacarbonyl
Description

This article focuses on a theoretical analysis of K-edge X-ray Absorption Near Edge Structure (XANES) of Fe(CO)5 in the D3h and C4v geometries. For the context of a one semester inorganic chemistry / physical inorganic chemistry course, the authors use computational methods and experimental X-ray techniques to generate the XANES spectra of two different geometries of Fe(CO)5. Densities of states are used to show overlap between specific orbitals (Fe p with C p), indicating pi-backbonding.

Prajay Patel / University of Dallas Tue, 04/30/2024 - 15:01
Orca Computational Chemistry Tutorials (Neese)
Description

Frank Neese was honored with the 2024 ACS Award in Inorganic Chemistry for outstanding accomplishments in combining high-level theory with experiment to obtain insight into the properties and reactivities of transition-metal complexes and metalloenzymes. 

His major contributions to the field have been through the development and dissemination of his free computational modeling software program ORCA, which is used by thousands of researchers across the fields of inorganic and bioinorganic chemistry.

Amanda Reig / Ursinus College Thu, 04/04/2024 - 13:53

Stable Borepinium and Borafluorenium Heterocycles: A Reversible Thermochromic “Switch” Based on Boron–Oxygen Interactions by Robert J. Gilliard Jr.

Submitted by Niharika K Botcha / Carnegie Mellon University on Fri, 06/30/2023 - 10:27
Description

This literature discussion on the Hot Paper communication in Chemistry, A European Journal; highlights the first examples of borepinium and borfluorenium cations whose optical properties can be tuned and also the very first reported example of thermochromism in these cationic species. R. J. Gilliard, Chem. Eur. J. 2019, 25, 12512. https://doi.org/10.1002/chem.201903348

2023 Content Building Workshop - Morgan State University

Submitted by Chip Nataro / Lafayette College on Tue, 06/27/2023 - 10:56

This is a list of all of the learning objects developed in association with the 2023 content building workshop. Prof. Robert Gilliard was the featured speaker for this workshop, so most of the LOs will focus on his work.

Inorganic Chemistry
Description

Rigorous treatment of the chemistry of inorganic compounds, including structure, properties, and reactions, and their interpretation in terms of quantum chemistry, and solid state chemistry; analysis with modern instrumentation.

Daniel Ashley / Spelman College Thu, 06/22/2023 - 16:48