个人简介

Education BS, Rider College, 1971 MS, Carnegie Mellon University, 1972 PhD, Princeton University, 1976 Professional Experience Professor, University of Missouri-Columbia, 2013-present Associate Professor, University of Missouri-Columbia, 2003-2013 Professor, Eastern Illinois University, 1994-2003 Associate Professor, Eastern Illinois University, 1990-1994 Contractor, Hanscom Air Force Base (through Wentworth Institute of Technology), 1986-1990 Air Force Geophysics Scholar, Hanscom Air Force Base, 1984-1986 Assistant Professor, College of the Holy Cross, 1978-1984 Postdoctoral Fellow, University of Southern California, 1976-1978 Honors and Awards Andrew J. Rider Scholar Award, 1971 Manufacturing Chemists Association Award, 1971 Air Force Geophysics Scholar Fellowship, 1984-1986 Presidential Merit Award, Eastern Illinois University, 1991 Faculty Excellence Award in Research, Eastern Illinois University, 1992 Faculty Excellence Award in Teaching, Eastern Illinois University, 1995 COS Teacher-Scholar Award, Eastern Illinois University, 2001 Mizzou Inclusive Excellence Award, 2010 William T. Kemper Fellowship for Teaching Excellence, University of Missouri, 2012

研究领域

Physical Chemistry; Electronic Structure Calculations; Conventional and Unconventional Hydrogen-Bonded Systems; Bioenergetics; Reactions at Silica Surfaces; Decomposition of Nitramine Propellants

My group’s current investigations in the areas of nanocapsular materials and radiopharmaceuticals build on our long-term interest in characterizing weak intermolecular interactions, especially hydrogen bonding. We are investigating the cation-p, C-HLO, and conventional hydrogen-bonding interactions that stabilize these systems. In particular, our recent collaborative studies have used computational techniques to elucidate and predict the structures, properties and behavior of pyrogallol[4]arene-based host-guest nanoassemblies and metal-cyclized somatostatin peptide analogs, thereby directing more efficient synthesis of species with desired properties. The thermodynamic data provided by our quantum chemical calculations has provided insight into the stabilities, conformational preferences and mechanisms of formation of these species. In our work on the pyrogallol[4]arene-based nanoassemblies, we are tackling important topics in supramolecular chemistry: molecular recognition, templation, self-assembly, and molecular communication. This work is a collaborative effort between the Deakyne (electronic structure calculations), Adams (molecular dynamics) and Atwood (experimental) groups in the MU Chemistry department. Our focuses have been threefold: (1) the practical exploitation of the ability of macrocyclic compounds both to recognize and selectively bind guest species; (2) the attractive prospect of assembling these compounds into superstructures with unique physical properties; and (3) the synergistic interplay of theory and experiment in elucidating these properties and optimizing the research strategy. An important advantage of the metal-seamed C-alkyl- and C­-arylpyrogallol[4]arene nanocapsules under investigation (Fig. 1) is that their relatively small interior volume provides an excellent opportunity to probe host-guest interactions and the properties and behavior of the guest in “tight” or confined space. The results of encapsulation will serve as a model for host-guest interactions in larger cavities by providing an upper limit on the strength of the interaction, on the amount of guest contortion, and on the changes in guest molecular properties. Thus, we are identifying and quantifying the through-space interactions and the importance of the orientation and restricted motion of the guest to the host-guest communication process in the Zn-containing systems of initial interest.

近期论文

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A. M. Drachnik, H. Kumari,C. L. Barnes, C. A. Deakyne and J. L. Atwood, “Encapsulation of Cobalt and Manganese Complexes within Resorcin[4]arene Dimers,” CrystEngComm. 2014, 16, 7172-7175. A. V. Mossine, C. M. Mayhan, D. A. Fowler, S. J. Teat, C. A. Deakyne and J. L. Atwood, “Zinc-Seamed Pyrogallol[4]arene Dimers as Structural Components in a Two-Dimensional MOF,” Chem. Sci. 2014, 5, 2297-2303. C. M. Mayhan, H. Kumari, E. M. McClure, J. F. Liebman and C. A. Deakyne, “Proton Affinity and Gas-?phase Basicity of Hydroxyquinol: A Computational Study,” J. Chem. Thermodyn. 2014, 73, 171-177. H. Kumari, S. R. Kline, D. A. Fowler, A. V. Mossine, C. A. Deakyne and J. L. Atwood, “Solution Superstructures: Truncated Cubeoctahedron Structures of Pyrogallol[4]?arene Nanoassemblies,” Chem. Comm. 2014, 50, 109-111. C. M. Mayhan, T. J. Szabo, J. E. Adams and C. A. Deakyne, “Mononuclear and Polynuclear 5-?Coordinate Zinc(II) Model Complexes: A Quantum Chemical Calibration Study of Their Structure and Energy,” Structural Chem. 2013, 24, 2089-2099. H. Kumari, L. Erra, A. C. Webb, P. Bhatt, C. L. Barnes, C. A. Deakyne, J. E. Adams, L. J. Barbour and J. L. Atwood,“Pyrogallol[4]?arenes as Frustrated Organic Solids,” J. Am. Chem. Soc.2013, 135, 16963-16967. H. Kumari, P. Jin, C. A. Deakyne and J. L. Atwood, “Metal Ion Transport across Metal-organic Nanocapsules”, Curr. Org. Chem. 2013, 17, 1481-1488. (Invited review article for a special issue on Nanoreactors and Molecular Prisons.) H. Kumari, C. L. Dennis, A. V. Mossine, C. A. Deakyne, and J. L. Atwood, “Magnetic Differentiation of Pyrogallol[4]arene Tubular and Capsular Frameworks”, J. Am. Chem. Soc. 2013, 135, 7110-7113. D. W. Demoin, Y. Li, S. S. Jurisson and C. A. Deakyne, “Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations”, Comput. Theor. Chem. 2012, 997, 34-41. H. Kumari, S. R. Kline, C. L. Dennis, A. V. Mossine, R. L. Paul, C. A. Deakyne, and J. L. Atwood, “Solution-phase and Magnetic Approach towards Understanding Iron Gall Ink-like Nanoassemblies”, Angew. Chem. Int. Ed. 2012, 51, 9263-9266. H. Kumari, S. R. Kline, W. G. Wycoff, R. L. Paul, A. V. Mossine, C. A. Deakyne, and J. L. Atwood, “Solution-phase Structures of Gallium-containing Pyrogallol[4]arene Scaffolds”, Angew. Chem Int. Ed. 2012, 51, 5086-5091.