Application of Density Functional Theory Based Car-Parrinello Simulations to the Study of Catalytic Processes
作者： Simone Raugei , Dongsup Kim , Michael L. Klein
DOI: 10.1002/1521-3838(200207)21:2<149::AID-QSAR149>3.0.CO;2-#
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摘要: We review recent applications of density functional theory based Car-Parrinello molecular dynamics simulations to the study structure and reactivity liquid superacids. first discuss nature an excess proton in hydrofluoric acid, which can be considered as simplest model a superacid. Then, we analyze origin superacidity real superacids two limiting cases, namely boron triflouride antimony pentafluoride acid solutions, are one weakest strongest known superacids, respectively. conclude by discussing some aspects chemical carbon monoxide simple hydrocarbons SbF5/HF solutions.
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sci-hub.se 参考文章(99)
G.A Olah, My search for carbocations and their role in chemistry Química : actualidad y futuro. ,vol. 5, pp. 3- 21 ,(1995)
John E. McMurry, Thomas Lectka, Three-center, two-electron C-H-C bonds in organic chemistry Accounts of Chemical Research. ,vol. 25, pp. 47- 53 ,(1992) , 10.1021/AR00013A007
George A. Olah, 100 years of carbocations and their significance in chemistry. Journal of Organic Chemistry. ,vol. 66, pp. 5943- 5957 ,(2001) , 10.1021/JO010438X
James F. Haw, John B. Nicholas, Teng Xu, Larry W. Beck, David B. Ferguson, Physical Organic Chemistry of Solid Acids: Lessons from in Situ NMR and Theoretical Chemistry Accounts of Chemical Research. ,vol. 29, pp. 259- 267 ,(1996) , 10.1021/AR950105K
Tom. Ziegler, Approximate density functional theory as a practical tool in molecular energetics and dynamics Chemical Reviews. ,vol. 91, pp. 651- 667 ,(1991) , 10.1021/CR00005A001
Reiner M. Dreizler, Eberhard K.U. Gross, Gross E.K.U., Density Functional Theory: An Approach to the Quantum Many-Body Problem ,(1991)
Jose Walkimar de M. Carneiro, Paul v. R. Schleyer, Martin Saunders, Richard Remington, Henry F. Schaefer, Arvi Rauk, Theodore S. Sorensen, Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energies Journal of the American Chemical Society. ,vol. 116, pp. 3483- 3493 ,(1994) , 10.1021/JA00087A039
Thomas Francis O'Donnell, Superacids and Acidic Melts as Inorganic Chemical Reaction Media ,(1992)
O. V. Gritsenko, B. Ensing, P. R. T. Schipper, E. J. Baerends, Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations Journal of Physical Chemistry A. ,vol. 104, pp. 8558- 8565 ,(2000) , 10.1021/JP001061M
Simone Raugei, Gianni Cardini, Vincenzo Schettino, An ab initio molecular dynamics study of the SN2 reaction Cl-+CH3Br→CH3Cl+Br- Journal of Chemical Physics. ,vol. 111, pp. 10887- 10894 ,(1999) , 10.1063/1.480490