研究领域
Inorganic
Computational Chemistry
Research in the Cundari Group covers a wide range of chemical problems and utilizes a multitude of techniques. Catalyst modeling remains a major point of interest, and our group currently participates in two national centers focused on catalysis: CENTC and CCHF.
Additionally, our group collaborates with individual PI’s on areas of mutual interest within the catalysis realm. Other areas of interest include multiscale modeling of materials, metal-organic materials for electronic devices and protein modeling.
In addition to their intrinsic importance, and diversifying the research skill set of our group, an underlying theme is to leverage new expertise for application to our ultimate goal – true catalyst design, particularly for areas in which there is currently no good solution such as high-yield partial oxidation of methane.
Our current research interests are laid out in the student and postdoctoral web pages, as well as from perusing our recent publications. Additionally, some other important aspects of the Cundari Group research experience are given here.
Collaboration. The modern scientific research paradigm has shifted to a multi-investigator, multi-disciplinary model. Chemists routinely work with non-chemists, theorists routinely work with experimentalists. Hence, virtually every project in our group is part of a collaboration, either with individual PI's or national centers. Such projects help Cundari Group students develop their collaborative skills.
Diversity. Students in the Cundari Group are exposed to a wide array of chemical problems and computational techniques: from bioinformatics to solid-state modeling, and from molecular quantum mechanics to coarse-grained MD simulations.
Communication. Being able to clearly and enthusiastically convey one's research is perhaps the most important skill for early-career scientists. Thus, Cundari Group students receive ample opportunity to write papers, give talks at scientific meetings, or present their results at teleconferences for the national centers we participate in.
Productivity. Papers in refereed journals, talks at national scientific meetings and advanced degrees are the basic currency of academic science. Our group is fortunate to have world-class computing facilities and Cundari Group students have access to expertise of the other CASCaM faculty. Long story, short: we have all the tools (and thus the expectation) for students and postdoctorals to be extremely productive during their time in Denton.
Independence. Simply put, by the time you graduate, you should be able to conduct scientific research with little assistance and despite minor interference on my part. Also, one might assume that you work with junior Cundari Group members to assist them in their development as an independent scientist.
Fun. As long as progress is made in the above 5 areas, I would like your experience in the Cundari Group should be an enjoyable one.
近期论文
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DFT Study of Oxygen Atom Insertion into Metal–Methyl Bonds of Fe(II), Ru(II) and Os(II) Complexes: Study of Metal-Mediated C–O Bond Formation, D. B. Pardue, J. J. Mei, T. B. Gunnoe, T. R. Cundari, Inorg. Chem., 2014, 53 2968-2975. DOI: 10.1021/ic402759w
Oxy-functionalization of Group 9 and 10 Transition Metal Methyl Ligands: Use of Pyridine-based Hemi-labile Ligands B. M. Prince, T. B. Gunnoe, T. R. Cundari Dalton. Trans., 2014, 43 7608-7614. DOI: 10.1039/c4dt00371c
Theoretical Study of Reductive Functionalization of Methyl Ligands of Group 9 Complexes Supported by Two Bipyridyl Ligands: A Key Step in Catalytic Hydrocarbon Functionalization D. R. Pahls, J. T. Groves, T. B. Gunnoe, T. R. Cundari, Organometallics, 2014, 33, 1936-1944. DOI: 10.1021/om4010093
Modeling of Late 3d Transition Metal Metathesis of tert-Butoxide Complexes with Amines F. Birk, C. R. Freitag, T. R. Cundari, W. Ou, T. R. Cundari, In Press DOI: 10.1016/j.poly.2014.02.031
Reductive Functionalization of a Rh(III)-methyl Bond by Electronic Modification of the Supporting Ligand M. E. O'Reilly, D. R. Pahls, J. R. Webb, N. C. Boaz, S. Majumdar, C. D. Hoff, J. T. Groves, Thomas R. Cundari, T. B. Gunnoe, Dalton Trans.2014,43 8273-8281. DOI: 10.1039/C4DT00234B
Iron Complexes Derived from {nacnac-(CH2py)2}- and {nacnac-(CH2py)(CHpy)}n Ligands: Stabilization of Fe(II) via Redox Non-innocence V. A. Williams, P. T. Wolczanski, J. Sutter, K. Meyer, E. B. Lobkovsky, T. R. Cundari Inorg. Chem., 201453 4459-4474 DOI: 10.1021/ic5001123
PtII Catalyzed Hydrophenylation of α-Olefins: Variation of Linear: Branched Products as a Function of Ligand Donor Ability B. A. McKeown, B. M. Prince, Z. Ramiro, T. B. Gunnoe, T. R. Cundari ACS Catalysis, 2014,4 1607-1615 DOI: 10.1021/cs400988w
C–H Activation of Pyrazolyl Ligands by Ru(II) E. E. Joslin, B. Quillian, T. B. Gunnoe, T. R. Cundari, M. Sabat, W. H. Myers Inorg. Chem2014 Accepted DOI:
Single-Electron Oxidation of N-Heterocyclic Carbene-Supported Nickel Amides Yielding Benzylic C-H Activation, C. A. Laskowski, G. R. Morello, C. T. Saouma, T. R. Cundari, G. L. Hillhouse, Chem. Sci. (Edge Article), 2013, 4 170-174. DOI: 10.1039/C2SC21345A
Variable Pathways for Oxygen Atom Insertion into Metal-Carbon Bonds: The Case of Cp*W(O)2(CH2SiMe3), J. J. Mei, K. M. Carsch, C. R. Freitag, T. B. Gunnoe, T. R. Cundari J. Am. Chem. Soc, 2013, 135 424-435. DOI: 10.1021/ja309755g
Mechanism of Hydrogenolysis of an Iridium-Methyl Bond: Evidence for a Methane Complex Intermediate, J. Campos, E. Carmona, M. Brookhart, S. Kundu, D. R. Pahls, T. R. Cundari J. Am. Chem. Soc, 2013, 135 1217-1220. DOI: 10.1021/ja310982v
Computational Hammett analysis of redox based oxy-insertion by Pt(II) complexes, T. M. Figg, T. R. Cundari Dalton Trans. (Mechanistic Organometallic Chemistry special issue, Invited), 2013, 42 4114-4121. DOI: 10.1039/C2DT31983G
Periodic Trends in Metal Mediated CO2 Activation, C. Liu, T. R. Cundari, A. K. Wilson Applications of Molecular Modeling to Challenges in Clean Energy American Chemical Society Symposium Series, G. Fitzgerald, N. Govind (Eds.), ACS: Washington, D. C., 2013, Chapter 5, pp. 67 - 88 DOI: 10.1021/bk-2013-1133.ch005
Complete Methane-to-Methanol Catalytic Cycle: A DFT Study of Oxygen Atom Transfer from N2O to late-row (M = Ni, Cu, Zn) β-diketiminate C-H Activation Catalysts, C. M. McMullin, A. W. Pierpont, T. R. Cundari Polyhedron (100th Anniversry of the Award of the 1913 Nobel Prize in Chemistry to Alfred Werner special issue, Invited), 2013, 52 945-956. DOI: 10.1016/j.bbr.2011.03.031
Selective Extraction of N2 from Air by Diarylimine Iron Complexes, E. R. Bartholomew, E. C. Volpe, P. T. Wolczanski, E. B. Lobkovsky, T. R. Cundari J. Am. Chem. Soc., 2013, 135 3295 - 3312. DOI: 10.1021/ja311021u
C-C Bond Formation and Related Reactions at the CNC Backbone in (smif)FeX (smif = 1,3-di-(2-pyridyl)-2-azaallyl): Dimerizations, 3+2 Cyclization, and Nucleophilic Attack; Hydrogenations and Alkyne Trimerization (X = N(TMS)2, dpma (di-(2-pyridyl-methyl)-amide)), B. A. Frazier, P. T. Wolczanski, S. C. Bart, K. Meyer, T. R. Cundari, E. B. Lobkovsky Inorg. Chem., 2013, 52 3511 - 3527. DOI: 10.1021/ic302783y
Facile and Regioselective C-H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway, S. E. Kalman, A. Petit, T. B. Gunnoe, D. H. Ess, T. R. Cundari, M. Sabat Organometallics, 2013, 321797 - 1806. DOI: 10.1021/om301219t
Pt(II) Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl and Vinyl Benzene Production, B. A. McKeown, H. E. Gonzalez, M. R. Friedfeld, A. M. Brosnahan, T. B. Gunnoe, T. R. Cundari, M. Sabat Organometallics, 2013, 32 2857-2865. DOI: 10.1021/om400306w
Use of [SbF6]- to Isolate Cationic Copper and Silver Adducts with More than one Ethylene on the Metal Center, Mauro Fianchini, Charles F. Campana, Thomas R. Cundari, and H. V. Rasika Dias Organometallics, 2013, 32 3034-3041. DOI: 10.1021/om4002439
PtII Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate Ring Size on Catalyst Activity and Longevity, B. A. McKeown, H. E. Gonzalez, T. B. Gunnoe, T. R. Cundari, M. Sabat ACS Catalysis, 2013, 3 1165 - 1171. DOI: 10.1021/cs400231f
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