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Lanza, Giuseppe, Fragalà, Ignazio L., Marks, Tobin J. (2000) Ligand Substituent, Anion, and Solvation Effects on Ion Pair Structure, Thermodynamic Stability, and Structural Mobility in “Constrained Geometry” Olefin Polymerization Catalysts:  an Ab Initio Quantum Chemical Investigation. Journal Of The American Chemical Society, 122 (51) 12764-12777 doi:10.1021/ja000571r

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Reference TypeJournal (article/letter/editorial)
TitleLigand Substituent, Anion, and Solvation Effects on Ion Pair Structure, Thermodynamic Stability, and Structural Mobility in “Constrained Geometry” Olefin Polymerization Catalysts:  an Ab Initio Quantum Chemical Investigation
JournalJournal Of The American Chemical Society
AuthorsLanza, GiuseppeAuthor
Fragalà, Ignazio L.Author
Marks, Tobin J.Author
Year2000 (December)Volume122
Issue51
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja000571rSearch in ResearchGate
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Mindat Ref. ID1569059Long-form Identifiermindat:1:5:1569059:1
GUID0
Full ReferenceLanza, Giuseppe, Fragalà, Ignazio L., Marks, Tobin J. (2000) Ligand Substituent, Anion, and Solvation Effects on Ion Pair Structure, Thermodynamic Stability, and Structural Mobility in “Constrained Geometry” Olefin Polymerization Catalysts:  an Ab Initio Quantum Chemical Investigation. Journal Of The American Chemical Society, 122 (51) 12764-12777 doi:10.1021/ja000571r
Plain TextLanza, Giuseppe, Fragalà, Ignazio L., Marks, Tobin J. (2000) Ligand Substituent, Anion, and Solvation Effects on Ion Pair Structure, Thermodynamic Stability, and Structural Mobility in “Constrained Geometry” Olefin Polymerization Catalysts:  an Ab Initio Quantum Chemical Investigation. Journal Of The American Chemical Society, 122 (51) 12764-12777 doi:10.1021/ja000571r
In(2000, December) Journal Of The American Chemical Society Vol. 122 (51) American Chemical Society (ACS)

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Lanza, Giuseppe, Fragalà, Ignazio L., Marks, Tobin J. (1998) Highly Electrophilic Olefin Polymerization Catalysts. Counteranion and Solvent Effects on Constrained Geometry Catalyst Ion Pair Structure and Reactivity. Journal Of The American Chemical Society, 120 (32) 8257-8258 doi:10.1021/ja980852n
Lanza, Giuseppe, Fragalà, Ignazio L., Marks, Tobin J. (2002) Energetic, Structural, and Dynamic Aspects of Ethylene Polymerization Mediated by Homogeneous Single-Site “Constrained Geometry Catalysts” in the Presence of Cocatalyst and Solvation:  An Investigation at the ab Initio Quantum Chemical Level. Organometallics, 21. 5594-5612 doi:10.1021/om0207764
Lanza, Giuseppe, Fragalà, Ignazio L., Marks, Tobin J. (2001) Metal and Ancillary Ligand Structural Effects on Ethylene Insertion Processes at Cationic Group 4 Centers. A Systematic, Comparative Quantum Chemical Investigation at Various ab Initio Levels. Organometallics, 20. 4006-4017 doi:10.1021/om0102899
King, Wayne A., Di Bella, Santo, Gulino, Antonino, Lanza, Giuseppe, Fragalà, Ignazio L., Stern, Charlotte L., Marks, Tobin J. (1999) Absolute Metal−Ligand σ Bond Enthalpies in Group 4 Metallocenes. A Thermochemical, Structural, Photoelectron Spectroscopic, and ab Initio Quantum Chemical Investigation. Journal Of The American Chemical Society, 121 (2) 355-366 doi:10.1021/ja9822815
Luo, Lubin, Lanza, Giuseppe, Fragalà, Ignazio L., Stern, Charlotte L., Marks, Tobin J. (1998) Energetics of Metal−Ligand Multiple Bonds. A Combined Solution Thermochemical and ab Initio Quantum Chemical Study of MO Bonding in Group 6 Metallocene Oxo Complexes. Journal Of The American Chemical Society, 120 (13) 3111-3122 doi:10.1021/ja971010b
Di Bella, Santo, Lanza, Giuseppe, Fragalà, Ignazio L., Marks, Tobin J. (1996) Electronic Structure, Molecular Geometry, and Bonding Energetics in Zerovalent Yttrium and Gadolinium Bis(arene) Sandwich Complexes. A Theoretical ab Initio Study†. Organometallics, 15. 3985-3989 doi:10.1021/om960021v
Di Bella, Santo, Lanza, Giuseppe, Fragalà, Ignazio, Yitzchaik, Shlomo, Ratner, Mark A., Marks, Tobin J. (1997) Charge Distribution and Second-Order Nonlinear Optical Response of Charged Centrosymmetric Chromophore Aggregates. An ab Initio Electronic Structure Study ofp-Nitroaniline Dimers. Journal Of The American Chemical Society, 119 (13) 3003-3006 doi:10.1021/ja963490x
Deck, Paul A., Beswick, Colin L., Marks, Tobin J. (1998) Highly Electrophilic Olefin Polymerization Catalysts. Quantitative Reaction Coordinates for Fluoroarylborane/Alumoxane Methide Abstraction and Ion-Pair Reorganization in Group 4 Metallocene and “Constrained Geometry” Catalysts. Journal Of The American Chemical Society, 120 (8) 1772-1784 doi:10.1021/ja972912f
Deck, Paul A., Marks, Tobin J. (1995) Cationic Metallocene Olefin Polymerization Catalysts. Thermodynamic and Kinetic Parameters for Ion Pair Formation, Dissociation, and Reorganization. Journal Of The American Chemical Society, 117 (22) 6128-6129 doi:10.1021/ja00127a029
King, Wayne A., Di Bella, Santo, Lanza, Giuseppe, Khan, Karl, Duncalf, David J., Cloke, F. Geoffrey N., Fragala, Ignazio L., Marks, Tobin J. (1996) Metal−Ligand Bonding and Bonding Energetics in Zerovalent Lanthanide, Group 3, Group 4, and Group 6 Bis(arene) Sandwich Complexes. A Combined Solution Thermochemical and ab Initio Quantum Chemical Investigation. Journal Of The American Chemical Society, 118 (3) 627-635 doi:10.1021/ja9529697
Beswick, Colin L., Marks, Tobin J. (2000) Metal-Alkyl Group Effects on the Thermodynamic Stability and Stereochemical Mobility of B(C6F5)3-Derived Zr and Hf Metallocenium Ion-Pairs. Journal Of The American Chemical Society, 122 (42) 10358-10370 doi:10.1021/ja000810a
 
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