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Baik, Mu-Hyun, Crystal, Joseph B., Friesner, Richard A. (2002) Ab Initio Quantum Calculation of the Diabatic Coupling Matrix Elements for the Self-Exchange Redox Couples M(Cp)20/+(M = Fe, Co; Cp = C5H5) Inorganic Chemistry, 41 (23) 5926-5927 doi:10.1021/ic025895q

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Reference TypeJournal (article/letter/editorial)
TitleAb Initio Quantum Calculation of the Diabatic Coupling Matrix Elements for the Self-Exchange Redox Couples M(Cp)20/+(M = Fe, Co; Cp = C5H5)
JournalInorganic Chemistry
AuthorsBaik, Mu-HyunAuthor
Crystal, Joseph B.Author
Friesner, Richard A.Author
Year2002 (November)Volume41
Issue23
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ic025895qSearch in ResearchGate
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Mindat Ref. ID1498215Long-form Identifiermindat:1:5:1498215:8
GUID0
Full ReferenceBaik, Mu-Hyun, Crystal, Joseph B., Friesner, Richard A. (2002) Ab Initio Quantum Calculation of the Diabatic Coupling Matrix Elements for the Self-Exchange Redox Couples M(Cp)20/+(M = Fe, Co; Cp = C5H5) Inorganic Chemistry, 41 (23) 5926-5927 doi:10.1021/ic025895q
Plain TextBaik, Mu-Hyun, Crystal, Joseph B., Friesner, Richard A. (2002) Ab Initio Quantum Calculation of the Diabatic Coupling Matrix Elements for the Self-Exchange Redox Couples M(Cp)20/+(M = Fe, Co; Cp = C5H5) Inorganic Chemistry, 41 (23) 5926-5927 doi:10.1021/ic025895q
In(2002, November) Inorganic Chemistry Vol. 41 (23) American Chemical Society (ACS)

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Baik, Mu-Hyun, Friesner, Richard A. (2002) Computing Redox Potentials in Solution:  Density Functional Theory as A Tool for Rational Design of Redox Agents. The Journal of Physical Chemistry A, 106 (32). 7407-7412 doi:10.1021/jp025853n
Crystal, Joseph, Friesner, Richard A. (2000) Calculation of the Ionization Potentials and Electron Affinities of Bacteriochlorophyll and Bacteriopheophytin via ab Initio Quantum Chemistry. The Journal of Physical Chemistry A, 104 (11). 2362-2366 doi:10.1021/jp991318k
Zhang, Linda Yu, Friesner, Richard A., Murphy, Robert B. (1997) Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules. The Journal of Chemical Physics, 107 (2). 450-459 doi:10.1063/1.474406
Crystal, Joseph, Zhang, Linda Yu, Friesner, Richard A., Flynn, George W. (2002) Computational Modeling for Scanning Tunneling Microscopy of Physisorbed Molecules via Ab Initio Quantum Chemistry. The Journal of Physical Chemistry A, 106 (9). 1802-1814 doi:10.1021/jp012629+
Shin, Jun Ho, Bridgewater, Brian M., Churchill, David G., Baik, Mu-Hyun, Friesner, Richard A., Parkin, Gerard (2001) An Experimental and Computational Analysis of the Formation of the Terminal Nitrido Complex (η3-Cp*)2Mo(N)(N3) by Elimination of N2from Cp*2Mo(N3)2:  The Barrier to Elimination Is Strongly Influenced by theexoversusendoConfiguration of the Azide Ligand. Journal Of The American Chemical Society, 123 (41) 10111-10112 doi:10.1021/ja011416v
Braunstein, Pierre, Cauzzi, Daniele, Kelly, David, Lanfranchi, Maurizio, Tiripicchio, Antonio (1993) Reactivity of the methylcyclopentadienylmanganese cyanometalate Na[Cp'Mn(CO)2CN] with titanium, zirconium, and hafnium halides. Crystal and molecular structure of the .mu.-cyano .mu.-oxo tetranuclear complex [Cp2Zr{(.mu.-NC)MnCp'(CO)2}]2(.mu.-O) (Cp = .eta.-C5H5; Cp' = .eta.-MeC5H4) Inorganic Chemistry, 32 (15) 3373-3377 doi:10.1021/ic00067a031
Zhang, Linda Y., Friesner, Richard A. (1995) Ab Initio Electronic Structure Calculation of the Redox Potentials of Bacteriochlorophyll and Bacteriopheophytin in Solution. The Journal of Physical Chemistry, 99 (44). 16479-16482 doi:10.1021/j100044a042
Sun, Xue Z., Nikiforov, Sergei M., Dedieu, Alain, George, Michael W. (2001) Photochemistry of [CpMo(CO)3]2(Cp = η5-C5H5) and [Cp*Fe(CO)2]2(Cp* = η5-C5Me5) in Supercritical CO2:  A Fast Time-Resolved Infrared Spectroscopic Study. Organometallics, 20. 1515-1520 doi:10.1021/om000771b
Batista, Enrique R., Friesner, Richard A. (2002) A Self-Consistent Charge-Embedding Methodology for ab Initio Quantum Chemical Cluster Modeling of Ionic Solids and Surfaces:  Application to the (001) Surface of Hematite (α-Fe2O3)†. The Journal of Physical Chemistry B, 106 (33). 8136-8141 doi:10.1021/jp020509b
Baik, Mu-Hyun, Friesner, Richard A., Lippard, Stephen J. (2003) cis-{Pt(NH3)2(L)}2+/+(L = Cl, H2O, NH3) Binding to Purines and CO:  Does π-Back-Donation Play a Role?. Inorganic Chemistry, 42 (26) 8615-8617 doi:10.1021/ic035022b
Song, Jeong Sup, Bullock, R. Morris, Creutz, Carol (1991) Intrinsic barriers to atom transfer (abstraction) processes; self-exchange rates for Cp(CO)3M.bul. radical/Cp(CO)3M-X halogen couples. Journal Of The American Chemical Society, 113 (26) 9862-9864 doi:10.1021/ja00026a029
 
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