Search Results - "Firman, Timothy K"

Structural Design Criteria for Anion Hosts:  Strategies for Achieving Anion Shape Recognition through the Complementary Placement of Urea Donor Groups by Hay, Benjamin P, Firman, Timothy K, Moyer, Bruce A

“…The arrangement of urea ligands about different shaped anions has been evaluated with electronic structure calculations. Geometries and binding energies are…”
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Conformational Analysis and Rotational Barriers of Alkyl- and Phenyl-Substituted Urea Derivatives by Bryantsev, Vyacheslav S, Firman, Timothy K, Hay, Benjamin P

“…Potential energy surfaces (PES) for rotation about the N−C(sp3) or N−C(aryl) bond and energies of stationary points on PES for rotation about the C(sp2)−N bond…”
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Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 3. Applications to Transition Metal Alkyls and Hydrides by Landis, Clark R, Cleveland, Thomas, Firman, Timothy K

“…Recently we reported a qualitative, valence bond derived model for describing the shapes of transition metal complexes, with a focus on metal hydrides and…”
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Structure and Electron Counting in Ternary Transition Metal Hydrides by Firman, Timothy K, Landis, Clark R

“…A large number of ternary hydrides of transition metals and alkali or alkaline earth metals have been synthesized and structurally characterized in the last…”
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d-Orbital Effects on Stereochemical Non-Rigidity:  Twisted TiIV Intramolecular Dynamics by Davis, Anna V, Firman, Timothy K, Hay, Benjamin P, Raymond, Kenneth N

“…The isomerization dynamics of tris-catecholate complexes have been investigated by variable-temperature NMR methods, demonstrating that the intramolecular…”
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Structures and Photophysical Properties of Model Compounds for Arylethylene Disilylene Polymers by Li, Hong, Powell, Douglas R, Firman, Timothy K, West, Robert

“…The compounds [C6H5C⋮CC6H4C⋮CSiR2]2 (R = Me (3a), n-Bu (3b)) have been synthesized by the reaction of C6H5C⋮CC6H4I with HC⋮CSiR2SiR2C⋮CH. The structures of…”
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HostDesigner:  A Program for the de Novo Structure-Based Design of Molecular Receptors with Binding Sites that Complement Metal Ion Guests by Hay, Benjamin P, Firman, Timothy K

“…This paper describes a novel approach to the discovery of host structures with binding sites that complement targeted metal ion guests. This approach uses a de…”
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d-orbital effects on stereochemical non-rigidity: twisted Ti(IV) intramolecular dynamics by Davis, Anna V, Firman, Timothy K, Hay, Benjamin P, Raymond, Kenneth N

“…The isomerization dynamics of tris-catecholate complexes have been investigated by variable-temperature NMR methods, demonstrating that the intramolecular…”
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Search for Improved Host Architectures:  Application of de Novo Structure-Based Design and High-Throughput Screening Methods To Identify Optimal Building Blocks for Multidentate Ethers by Hay, Benjamin P, Oliferenko, Alexander A, Uddin, Jamal, Zhang, Cungen, Firman, Timothy K

“…This paper presents a computational approach to the deliberate design of improved host architectures. The approach, which involves the use of computer-aided…”
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Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 4. Transition Metals with π-Bonds by Firman, Timothy K, Landis, Clark R

“…We have developed a model for understanding the shapes of transition metal complexes containing multiple bonds. This model, which focuses on Lewis-like…”
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A Valence Bond Perspective on the Molecular Shapes of Simple Metal Alkyls and Hydrides by Landis, Clark R, Firman, Timothy K, Root, Daniel M, Cleveland, Thomas

“…Many chemists use qualitative valence bond concepts to rationalize molecular structures and properties, particularly for main group elements. Extension of…”
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Making Sense of the Shapes of Simple Metal Hydrides by Landis, Clark R, Cleveland, Thomas, Firman, Timothy K

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Bis-amide and amine bis-amide ligands in M(IV) (M=V, Cr, Mn) based olefin polymerization catalysts: a theoretical study by Firman, Timothy K, Ziegler, Tom

“…Recent discoveries of active early transition metal olefin polymerization catalysts with positive d-electron counts indicate the potential for a wide variety…”
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Toward the computer-aided design of metal ion sequestering agents by Hay, Benjamin P, Firman, Timothy K, Lumetta, Gregg J, Rapko, Brian M, Garza, Priscilla A, Sinkov, Sergei I, Hutchison, James E, Parks, Bevin W, Gilbertson, Robert D, Weakley, Timothy J.R

“…The concepts embodied in de novo structure-based drug design are being adapted for the computer-aided design of metal ion sequestering agents. This adaptation…”
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d-Orbital Effects on Stereochemical Non-Rigidity:  Twisted Ti IV Intramolecular Dynamics by Davis, Anna V., Firman, Timothy K., Hay, Benjamin P., Raymond, Kenneth N.

“…The isomerization dynamics of tris-catecholate complexes have been investigated by variable temperature NMR methods, demonstrating that the intramolecular…”
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Eight-coordinate stereochemistries of U(IV) catecholate and aquo complexes by Hay, Benjamin P., Uddin, Jamal, Firman, Timothy K.

“…An extended MM3 model has been used to identify all low energy configurations for U(IV) complexes, [U(catecholate) n (OH 2) 8–2 n ] 4–2 n , n=1–4. The stable…”
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The reactivity of tetramesityldisilene with epoxides: dependence of product distributions on steric and structural characteristics of the epoxide by Mangette, John E., Powell, Douglas R., Firman, Timothy K., West, Robert

“…Mono- and 1,1-disubstituted epoxides react with tetramesityldisilene ( 1) to give disilyl enol ethers ( 5) five-membered rings ( 6) and the products of epoxide…”
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Structure of W(CH$_3$)$_6 by Landis, Clark R., Cleveland, Thomas, Firman, Timothy K., Seppelt, K.

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