United abominations [electronic resource] : Density functional studies of heavy metal chemistry
- Published
- Washington, D.C. : United States. Dept. of Energy. Office of Science, 2012.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy. - Physical Description
- 18.7 MB : digital, PDF file
- Additional Creators
- Ames Laboratory, United States. Department of Energy. Office of Science, and United States. Department of Energy. Office of Scientific and Technical Information
Access Online
- Restrictions on Access
- Free-to-read Unrestricted online access
- Summary
- Carbonyl and nitrile addition to uranyl (UO²{sup 2+}) are studied. The competition between nitrile and water ligands in the formation of uranyl complexes is investigated. The possibility of hypercoordinated uranyl with acetone ligands is examined. Uranyl is studied with diactone alcohol ligands as a means to explain the apparent hypercoordinated uranyl. A discussion of the formation of mesityl oxide ligands is also included. A joint theory/experimental study of reactions of zwitterionic boratoiridium(I) complexes with oxazoline-based scorpionate ligands is reported. A computational study was done of the catalytic hydroamination/cyclization of aminoalkenes with zirconium-based catalysts. Techniques are surveyed for programming for graphical processing units (GPUs) using Fortran.
- Report Numbers
- E 1.99:is-t 3047
is-t 3047 - Subject(s)
- Note
- Published through SciTech Connect.
04/02/2012.
"is-t 3047"
Schoendorff, George. - Funding Information
- DE-AC02-07CH11358
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