Modeling Transition Metal Chemistry for Catalytic Functionalization of Molecules

Modeling Transition Metal Chemistry for Catalytic Functionalization of Molecules

Date: August 2011
Creator: Morello, Glenn
Description: The diversity of transition metal complexes allows for a wide range of chemical processes to be mediated by the metal, from catalysis to surface chemistry. Investigations into the structure and electronic configuration of transition metal complexes allow for tuning of desired species by modifications to the ligands and/or metals to achieve more efficient thermodynamics and kinetics for the process of interest. Transition metals, often used in catalysts for a number of important processes, require detailed descriptions of intermediates, transition states and products to fully characterize a reaction mechanism(s) in order to design more active and efficient catalysts. Computational investigations into inorganic catalysts are explored with the aim of understanding the activity of each species and how modifications of supporting ligands, co-ligands and metals vary the interaction along the reaction pathway. Reported results give important insight into the development of the most active complexes in addition to determining the least active complexes to aid experimental development. This report first investigates the mechanisms of two unique transfer reactions: 1) formation of low coordinate nickel-nitrene ((P~P)Ni=NR; P~P = 1,2-bis(dihydrophosphino)-ethane or 1,2-bis(difluoromethylphosphino)-ethane) complexes as catalysts for nitrogen atom transfer and 2) oxidation of a triphosphorus niobium complex, [(η2-P3SnPh3)Nb(OMe)3], for the transfer of the phosphorus ...
Contributing Partner: UNT Libraries
An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure

An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure

Date: May 1994
Creator: Benson, Michael T.; Cundari, Thomas R., 1964-; Lim, Soon J.; Nguyen, Hoang D. & Pierce-Beaver, Karen
Description: This article discusses an effective core potential study of transition-metal chalcogenides O, S, Se, and Te.
Contributing Partner: UNT College of Arts and Sciences
Effects of covalency on the p-shell photoemission of transition metals: MnO

Effects of covalency on the p-shell photoemission of transition metals: MnO

Date: April 13, 2006
Creator: Bagus, Paul S. & Ilton, Eugene S.
Description: This article discusses the effects of covalency on the p-shell photoemission of transition metals. The treatment of covalency has not been included previously in ab initio theoretical studies of the 2p-shell XPS of transition-metal complexes. In this work, covalent interactions between the metal and ligands are treated on an equal footing with spin-orbit splittings.
Contributing Partner: UNT College of Arts and Sciences
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes

Selective Extraction of N₂ from Air by Diarylimine Iron Complexes

Date: January 30, 2013
Creator: Bartholomew, Erika R.; Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Description: This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
Contributing Partner: UNT College of Arts and Sciences
Quantitative Computational Thermochemistry of Transition Metal Species

Quantitative Computational Thermochemistry of Transition Metal Species

Date: May 15, 2007
Creator: DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Description: This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.
Contributing Partner: UNT College of Arts and Sciences
Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide

Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide

Date: July 5, 2012
Creator: Figg, Travis M. & Cundari, Thomas R., 1964-
Description: Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.
Contributing Partner: UNT College of Arts and Sciences
Mn Interstitial Diffusion in (Ga, Mn)As

Mn Interstitial Diffusion in (Ga, Mn)As

Date: January 23, 2004
Creator: Edmonds, Kevin; Boguslawski, Piotr; Wang, K. Y.; Campion, Richard Paul; Novikov, Sergei; Farley, N. R. S. et al.
Description: This article describes a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga, Mn)As which explains the remarkably lard changes observed on low-temperature annealing.
Contributing Partner: UNT College of Arts and Sciences
Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway

Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway

Date: February 27, 2013
Creator: Kalman, Steven E.; Petit, Alban; Gunnoe, T. Brent; Ess, Daniel H.; Cundari, Thomas R., 1964- & Sabat, Michal
Description: Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.
Contributing Partner: UNT College of Arts and Sciences
A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes

A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes

Date: October 5, 2005
Creator: Eckert, Nathan A.; Dinescu, Adriana; Cundari, Thomas R., 1964- & Holland, Patrick L.
Description: This article discusses a T-shaped three-coordinate nickel(l) carbonyl complex and the geometric preferences of three-coordinate d9 complexes.
Contributing Partner: UNT College of Arts and Sciences
Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)

Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)

Date: April 27, 2004
Creator: Conner, David; Jayaprakash, K. N.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Description: Article discussing the synthesis and reactivity of a coordinatively unsaturated Ruthenium(II) parent amido complex and studies of X-H activation (X = H or C).
Contributing Partner: UNT College of Arts and Sciences
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