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Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes

Description: This article discusses small molecule elimination from group IVB (Ti, Zr, Hf) amido complexes. An ab initio quantum chemical analysis of HX (X = H, CH₃, Cl, NH₂, SiH₃) elimination by group IVB (Ti, Zr, Hf) amidos (H₂(X)M - NH₂ → H₂M = NH + HX), of interest in the context of CVD precursor design, is reported.
Date: May 1993
Creator: Cundari, Thomas R., 1964- & Gordon, Mark S.
Partner: UNT College of Arts and Sciences
open access

Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds

Description: Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date: November 19, 2019
Creator: Zhou, Christopher X. & Cundari, Thomas R., 1964-
Partner: UNT College of Science
open access

Computational Study of Methane C–H Activation by Main Group and Mixed Main Group–Transition Metal Complexes

Description: This article presents density functional theory (DFT) research where nine different molecules, each with different combinations of A (triel) and E (divalent metal) elements, were reacted to effect methane C–H activation.
Date: May 26, 2020
Creator: Carter, Carly C. & Cundari, Thomas R., 1964-
Partner: UNT College of Science
open access

Development of Novel Approaches to Earth-abundant Methane Catalysis

Description: Data management plan for the grant "Development of Novel Approaches to Earth-abundant Methane Catalysis." Research on catalytic cycles for C–H activation and functionalization of light alkanes based on the CMD (concerted metalation deprotonation) mechanism will be modeled for Earth-abundant metal dicarboxylates and related complexes. The impact of inner and outer coordination sphere effects upon catalytic cycles for light alkane functionalization will be assessed using computational chemistry techniques. The aforementioned studies will be leveraged to identify promising, synthetically feasible lead catalysts for experimental collaborators.
Date: 2021-08-15/2024-08-14
Creator: Cundari, Thomas R., 1964-
Partner: UNT College of Science
open access

Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

Description: This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
Date: March 8, 2000
Creator: Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Partner: UNT College of Arts and Sciences
open access

Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Description: Article discussing a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.
Date: October 6, 2007
Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
Partner: UNT College of Arts and Sciences
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