个人简介

Education BS, University of Missouri-Rolla, 1974 PhD, University of California, Berkeley, 1979 Professional Experience Curators' Teaching Professor, University of Missouri-Columbia, 2010-present Professor, University of Missouri-Columbia, 2003-present Associate Professor, University of Missouri-Columbia, 1987-2003 Assistant Professor, University of Missouri-Columbia, 1981-1987 Postdoctoral Fellow, Los Alamos National Laboratory, 1979-1981 Honors and Awards Honorary Professional Degree in Chemistry, Missouri University of Science and Technology, 2011 Governor’s Award for Excellence in Education, 2010 Fellow of the American Chemical Society, 2009 Presidential Award for Outstanding Teaching, 2009 (UM System) E. Ann Nalley Midwest Award for Volunteer Service, 2008 (American Chemical Society) Excellence in Advising Award, 2005 (MU Advisors Forum and Office of the Provost) Excellence in Education Award, 1999 (MU Division of Student Affairs) William T. Kemper Fellow for Excellence in Teaching, 1993 (MU campus) AMOCO Foundation Undergraduate Teaching Award, 1987 (MU campus)

研究领域

Physical Chemistry; Molecular Dynamics

Our primary research thrust in recent years has been directed toward developing an understanding of how thermal motion affects the structures and stabilities of supramolecular complexes. These complexes, which are bound by non-covalent intermolecular forces, have been shown in experiments conducted by the Atwood group and others to yield materials having unusual properties. For example, a specially prepared crystal form of the calix[4]arene macrocycle—calix[4]arene is a cup-shaped molecule that can trap a small molecule within its cavity—sorbs atmospheric gases even though it is without the well-defined pore structure found in zeolites or metal-organic frameworks (MOFs). These crystals furthermore exhibit selectivity: carbon dioxide is preferentially retained when the crystals are exposed to a mixture of carbon dioxide and molecular hydrogen. The Atwood group also has shown that a similar macrocycle, pyrogallol[4]arene, when reacted with solutions of transition metal salts, often yields metal-seamed capsules, which could serve as micro-reactors or as vessels for selectively transporting drug molecules to tumor or infection sites. The challenge here will be to devise capsules with larger and larger interior volumes, but meeting this challenge requires that we understand the dynamics of the capsules themselves as well as the dynamics of the sequestered guest species. The latter consideration is significant because NMR is conventionally used to investigate the guest, and the mobility of the guest on the NMR time scale affects the number of resonances observed. As an example of this work, a snapshot is shown below of a zinc-seamed pyrogallol[4]arene dimer capsule with exo pyridine ligands and a sequestered protonated pyridine molecule (two orientations are depicted). image We also are investigating the dynamics of the macrocycles themselves. Formation of dimeric capsules requires that the macrocycles adopt a cone conformation, but there is no guarantee that the synthesis of the macrocycles yields exclusively (or even primarily) the desired conformer. Thus, by identifying the conditions under which a non-cone conformer will transition to the cone conformer, we will assist in the development of more efficient syntheses of these systems. In addition to the work carried out in collaboration with the Atwood and Deakyne groups (the latter group focusing on structural characterizations and energetics determined from electronic structure calculations), we have joined the Deakyne group in examining various species of interest to the Jurisson group, species that have been shown to complex radionuclides such as technetium and rhenium. One of our contributions to this research program is an investigation of the effect of explicit solvent molecules on molecular conformation. The solvent environment can play a very significant role, for example, in determining the orientation of amino acid side chains that are involved in substrate binding.

近期论文

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J. E. Adams, J. R. Cox, A. J. Christiano, and C. A. Deakyne, Molecular Dynamics of Host-Guest Complexes of Small Gas Molecules with Calix[4]arenes, J. Phys. Chem. A 2008, 112, 6829-6839. S. J. Dalgarno, T. Szabo, A. Siavosh-Haghighi, C. A. Deakyne, J. E. Adams and J. L. Atwood, Exploring the Limits of Encapsulation within Hexameric Pyrogallol[4]arene Nano-capsules, Chem. Commun. (Cambridge, U. K.) 2009, 1339-1341. M. D. Breite, J. R. Cox and J. E. Adams, Energetics of Intercavity Diffusion in a Simple Model of a Low-Density p-tert-Butylcalix[4]arene Crystal, J. Am. Chem. Soc. 2010, 132, 10996-10997. C. M. Mayhan, T. J. Szabo, J. E. Adams, and C. A. Deakyne, Multiligand Zinc(II) Hydroxide Complexes: Zn(OH)2X2Y and Zn(OH)2X1,2Y2; X = H2O, CH3OH and Y = NH3, C5H5N, Comput. Theor. Chem. 2012, 984, 19-25. H. Kumari, L. Erra, A. C. Webb, P. Phatt, 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. C. 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, Struct. Chem. 2013, 24, 2089-2099.