COMP Division: ACS National Meeting New York

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226^th ACS National Meeting in New York City
September 7-11, 2003

COMP Division presents a symposium on

Modeling Open-Shell and Spin-Forbidden Processes

Organizers:

Thomas R. Cundari, University of North Texas cundari@unt.edu	Nikita Matsunaga, Long Island University Nikita.Matsunaga@liu.edu

Scope
There is considerable interest in the modeling of open-shell systems and chemical processes that are spin-forbidden. This is especially so within the realm of inorganic and organometallic chemistry and the application fields of enzymatic and industrial catalysis. The experimental literature is replete with examples of important reactions in which open-shell species mediated spin-forbidden transformations. Examples include microbial oxidation by the enzyme cytochrome P-450 for which a transformation from high spin to low spin of the Fe(II) porphyrin is required for the critical O₂-binding step that initiates the catalytic cycle. Likewise, the microbial (nitrogenase) and industrial (Haber-Bosch process) scale fixation of molecular nitrogen has been shown to require multiple spin-forbidden processes. The routes by spin transition occur-- thermal, spin-orbit coupling, etc. -- are well established. What are less well established are reliable, efficient computational tools for modeling spin-forbidden reactions, particularly for large, polyatomic systems with numerous vibrational degrees of freedom, and for systems in which relativistic effects are important.

Speakers
List of Confirmed Speakers, as of April 20, 2003

Speaker	Title	Email
Corneliu Buda Department of Chemistry University of North Texas Denton, Texas	Structural Prediction of Transition Metal Tetrachlorides by Semiempirical and DFT Methods	cbuda@unt.edu
Thomas R. Cundari Department of Chemistry University of North Texas Denton, Texas	Modeling of Open-Shell Species	cundari@unt.edu
Filippo De Angelis Department of Chemistry Princeton University Princeton, New Jersey	Reduction of Oxomanganese (V) Porphyrins by Bromide Ions: A DFT Study	fde@princeton.edu
Doug Doren Department of Chemistry & Biochemistry University of Delaware Newark, Delaware	Selective oxidation by paramagnetic chromium complexes	doren@udel.edu
Maciej Gutowski William R. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, Washington	Stability of Pyrimidine Nucleic Acid Bases With Repect to Intra- Intermolecular Proton Transfer Reactions Induced by Excess Electrons	maciej.gutowski@pnl.gov
Walter C. Ermler Department of Chemistry University of Memphis Memphis, Tennessie	Very-large-core relativistic core potentials for calculations of electronic spectra	wermler@memphis.edu
Jeremy Harvey School of Chemistry University of Bristol Bristol, U.K.	Spin-forbidden reactions in organometallic chemistry: How fast do they really go?	Jeremy.Harvey@bristol.ac.uk
Shiro Koseki Department of Material Science Osaka Prefecture University Osaka, Japan	Relativistic potential surfaces and laser control of chemical reactions	shiro@planck.cias.osakafu-u.ac.jp
Spiridoula Matsika Department of Chemistry The Johns Hopkins University Baltimore, Maryland	Beyond the two-state conical intersections: Three-state conical intersections in the allyl radical	smatsika@jhu.edu
Keiji Morokuma Department of Chemistry Emory University Atlanta, Georgia	Role of the minimum on the seam of crossing (MSX) between different spin states in spin-forbidden reactions	morokuma@euch4e.chem.emory.edu
Markus Reiher Universitaet Erlangen-Nuernberg Erlangen, Germany	Energy splittings of different spin states: a challenge for modern quantum chemical methods in transition metal chemistry	Markus.Reiher@chemie.uni-erlangen.de
David R. Yarkony Department of Chemistry Johns Hopkins University Baltimore, Maryland	The spin-orbit interaction and conical intersections. A new look at an old problem	yarkony@jhu.edu

For further information, please contact:
Tom Cundari, cundari@unt.edu or Nikita Matsunaga, Nikita.Matsunaga@liu.edu

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