Theoretical Analysis of Fe K-edge XANES on Iron Pentacarbonyl

Submitted by Prajay Patel / University of Dallas on Tue, 04/30/2024 - 15:01
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.

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

Europium-based Contrast Agents

Submitted by Sibrina Collins / College of Arts and Sciences at Lawrence Technological University on Thu, 03/21/2024 - 15:34
Description

This learning object (LO) focuses on a recent JACS paper (J. Am. Chem. Soc. 2022, 144, 23053 -23060), which explores the chemistry of EuII-based contrast agents.

New Members of the Class of [Fe(CN)x(CO)y] Compounds (Koch)
Description

This LO was written by the IONiC Leadership Council to celebrate Steve Koch as the recipient of the 2024 ACS Award for Distinguished Service in Advancement of Inorganic Chemistry. Steve has been a major supporter of the IONiC community since its inception. This LO is based on the article New Members of the Class of [Fe(CN)x(CO)y] Compounds. published in Inorganic Chemistry (DOI: 10.1021/ic015604y).

Barbara Reisner / James Madison University Mon, 03/11/2024 - 17:23

Visible Light-Absorbing Ruthenium Complexes: Choosing a Final Project in Inorganic Chemistry Laboratory from Two Real-World Applications

Submitted by Dr. Robert Perkins / Saint Louis University on Tue, 02/27/2024 - 11:13
Description

Laboratory Project Summary:

Students in an upper level Inorganic Chemistry lab course are given a choice between two final lab projects.  Both projects involve the synthesis of visible light-absorbing ruthenium complexes, however the subsequent application of these complexes correspond to different subfields within inorganic chemistry.  This feature allows them to pursue a project that continues to develop their synthetic, data-analysis, and writing skills while pursuing one that most closely aligns with their interests.

Iridium dihydroxybipyridine complexes for hydrodeoxygenation
Description

I regularly give an oral exam instead of a written exam in my junior and senior level organometallics seminar course. The course focuses on the primary literature, discussion of advanced topics, and asking questions. A written exam would not evaluate the students' abilities on the important skill development they learned in the class. Besides, I am better able to gauge when a student has no idea about a certain topic, or just needs a little nudge in order for them to demonstrate that they actually understand 95% of it.

Adam Johnson / Harvey Mudd College Thu, 01/04/2024 - 17:50
Synthesis of Ti complexes supported by an ortho-terphenoxide
Description

The Tonks group has helped to revitalize interest in early metal, especially titanium, organometallic chemistry in recent years. Often his group uses Ti complexes for multi-component coupling, increasingly with masked low-valent Ti(II) as an important intermediate. This paper is more fundamental, exploring a ligand based on ortho-terphenoxide since the meta- and para- derivatives were already known. Along the way, they report some interesting NMR and structural information, and finish with some hydroamination catalysis. 

Adam Johnson / Harvey Mudd College Thu, 01/04/2024 - 16:21

Geometric Control of C-C RE from a Pt(IV) Pincer Complex

Submitted by Adam Johnson / Harvey Mudd College on Thu, 01/04/2024 - 15:10
Description

When I saw this paper come out, I thought it would make a great teaching paper. It has synthesis, characterization, reaction mechanisms, computational chemistry and it directly impacts catalysis by a thorough examination of the reductive elimination reaction. What are the factors governing the rate of C-C RE? Can geometry (sterics) control reactivity or is it only based on the hybridization (sp2/sp3) of the carbon atom in question (electronics)?

An Exploration of Molecular Dihydrogen Complexes

Submitted by Adam Johnson / Harvey Mudd College on Mon, 11/27/2023 - 14:41
Description

I wanted my organometallic class to explore the bonding and spectroscopy of the Kubas dihydrogen complex without having to spend the time doing the entire literature discussion (which is really great and I have done it many times in the past) because I wanted to do it in only about 20-30 minutes in a 75 minute class period. Most of the questions come from the Kubas literature discussion, which I shortened. The IR and reduced mass calculations come from an LO I wrote about arene activation by Jones and Feher.

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