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Full-Text Articles in Inorganic Chemistry
The Lowest-Energy Isomer Of C2si2h4 Is A Bridged Ring: Reinterpretation Of The Spectroscopic Data Based On Dft And Coupled-Cluster Calculations, Jesse J. Lutz, Larry W. Burggraf
The Lowest-Energy Isomer Of C2si2h4 Is A Bridged Ring: Reinterpretation Of The Spectroscopic Data Based On Dft And Coupled-Cluster Calculations, Jesse J. Lutz, Larry W. Burggraf
Faculty Publications
The lowest-energy isomer of C2Si2H4 is determined by high-accuracy ab initio calculations to be the bridged four-membered ring 1,2-didehydro-1,3-disilabicyclo[1.1.0]butane (1), contrary to prior theoretical and experimental studies favoring the three-member ring silylsilacyclopropenylidene (2). These and eight other low-lying minima on the potential energy surface are characterized and ordered by energy using the CCSD(T) method with complete basis set extrapolation, and the resulting benchmark-quality set of relative isomer energies is used to evaluate the performance of several comparatively inexpensive approaches based on many-body perturbation theory and density functional theory (DFT). Double-hybrid DFT methods are found to …
Decarbonylative Cross Coupling Of Phthalimides With Diorganozinc Reagents—Efforts Toward Catalysis, Kimberly S. Deglopper, Sarah K. Fodor, Thomas Bd Endean, Jeffrey B. Johnson
Decarbonylative Cross Coupling Of Phthalimides With Diorganozinc Reagents—Efforts Toward Catalysis, Kimberly S. Deglopper, Sarah K. Fodor, Thomas Bd Endean, Jeffrey B. Johnson
Faculty Publications
The decarbonylative coupling of phthalimides with diorganozinc reagents to form o-substituted benzamides has been previously demonstrated as a viable process, but only with stoichiometric nickel(0). Investigations into a number of reaction variables, including solvent, ligand, and substrate substitution, have yielded multiple sets of conditions capable of achieving up to 10 catalyst turnovers, most successfully with the use of electron withdrawing nitrogen substituents on the phthalimide. In addition, these investigations have provided insight into the intermediates within the catalytic cycle and have revealed new approaches to the development of a general catalytic methodology.
Synthesis And Formation Mechanism Of Cuins2 Nanocrystals With A Tunable Phase, Chao Yu, Linlin Zhang, Long Tian, Dan Liu, Fanglin Chen, Cheng Wang
Synthesis And Formation Mechanism Of Cuins2 Nanocrystals With A Tunable Phase, Chao Yu, Linlin Zhang, Long Tian, Dan Liu, Fanglin Chen, Cheng Wang
Faculty Publications
Chalcopyrite CuInS2 (CIS) hierarchical structures composed of nanoflakes with a thickness of about 5 nm were synthesized by a facial solvothermal method. The thermodynamically metastable wurtzite phase CIS would be obtained by using InCl3 instead of In(NO3)3 as In precursor. The effects of the In precursor and the volume of concentrated HCl aqueous solution on the phases and morphologies of CIS nanocrystals have been systematically investigated. Experimental results indicated that the obtained phases of CIS nanocrystals were predominantly determined by precursor-induced intermediate products. The photocatalytic properties of chalcopyrite and wurtzite CIS in visible-light-driven degradation of …