Comparison of π-complexations of ethylene and carbon monoxide with Cu+ and Ag+

Industrial and Engineering Chemistry Research

Volumn 38, Issue 7, 1999, Pages 2720-2725

  Huang, Helen Y ^a   Padin, Joel ^a   Yang, Ralph T ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CALCULATIONS; CARBON MONOXIDE; CHEMICAL BONDS; COPPER; ETHYLENE; MOLECULAR DYNAMICS; SILVER;

MOLECULAR ORBITAL CALCULATION; NATURAL BOND ORBITAL THEORY;

COMPLEXATION;

CARBON MONOXIDE; CHLORIDE; COPPER ION; ETHYLENE; SILVER;

ADSORPTION; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; COMPLEX FORMATION; CONTROLLED STUDY; ENERGY; ENTHALPY; HEAT; MOLECULAR DYNAMICS;

EID: 0032590257     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie990035b     Document Type: Article

References (42)

1. King, C. J. Separation Processes Based on Reversible Chemical Complexation. In Handbook of Separation Process Technology; Rousseau, R. W., Ed.; Wiley: New York, 1987; Chapter 15.
2. Kohl, A. L.; Reisenfeld, F. C. Gas Purification, 3rd ed.; Gulf Publishing: Houston, TX, 1979.
3. Haase, D. J.; Walker, D. G. The COSORB Process. Chem Eng. Prog. 1974, 70 (5), 74.
4. Golden, T. C.; Guro, D. E.; Kratz, W. C.; Sabram, T. E. APCI's CO VPSA: Design, Scale-up and Plant Performance. In Fundamentals of Adsorption; Meunier, F., Ed.; Eisevier: Amsterdam, The Netherlands, 1998.
5. Tamon, H.; Kitamura, K.; Okazaki, M. Adsorption of Carbon Monoxide on Activated Carbon Impregnated with Metal Halide. AIChE J. 1996, 42, 422.
6. Keller, G. E.; Marcinkowsky, A. E.; Verma, S. K; Williamson, K. D. Olefin Recovery and Purification via Silver Complexation. In Separation and Purification Technology; Li, N. N., Calo, J. M., Eds.; Marcel Dekker: New York, 1992.
7. Humphrey, J. L.; Seibert, A. F.; Koort, R. A. Separation Technologies-Advances and Priorities. DOE-ID-12920-1, 1991.
8. Safarik, D. J.; Eldridge, R. B. Olefin/Paraffin Separations by reactive Absorption: A Review. Ind. Eng. Chem. Res. 1998,37, 2571.
9. Yang, R. T.; Kikkinides, E. S. New Sorbents for OlefmParaffin Separations by Adsorption via ,T-Complexation. AIChE J. 1995, 41, 509.
10. Rege, S. U.; Padin, J.; Yang, R. T. Olefin-Parafïïn Séparations by Adsorption: Equilibrium Separation by ,-r-Complexation vs Kinetic Separation. AIChE J. 1998, 44, 799.
11. Padin, J.; Yang, R. T. New Sorbents for Olefm-Paraffin Separations by .-r-Complexation: 1. Synthesis and Effects of Anions and Substrates. Chem. Eng. Sei. 1999.
12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robs, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V.'G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees,1 D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Révision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
13. Hay, P. J.; Wadt, W. R Ab Initio Effective Core Potential for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg. J. Chem. Phys. 1985, 82, 270.
14. Wadt, W. R.; Hay, P. J. Ab Initio Effective Core Potential for Molecular Calculations: Potentials for Main Group Elements Na to Bi. J. Chem. Phys. 1985, 82, 284.
15. Ziegler, T. Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics. Chem. Rev. 1991, 91, 651.
16. Becke, A. D. A New Mixing of Hartree-Fock and Local Density Functional Theories. J. Chem. Phys. 1993, 98, 1372.
17. Barone, V.; Adamo, C. J. Phys. Chem. 1996, 100, 335.
18. Halthausen, M. C.; Heinemann, C.; Cornhl, H. H.; Koch, W.; Schwarz, H. The Performance of Density-Functional/HartreeFock Hybrid Methods: Catalytic Transition-Metal Methyl Complexes MCH3+ (M = Sc-Cu, La, Hf-Au). J. Chem. Phys. 1995, 102, 4931.
19. Ricca, A.; Bauschlicher, C. W. Successive Binding Energies of Fe(CO)5+. J. Phys. Chem. 1994, 98, 12899.
20. Becke, A. D. Density Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 98, 5648.
21. Becke, A. D. Phys. Rev. 1988, B38, 3098.
22. Lee, C.; Yang, W.; Parr, R. G. Development of the ColleSalvetti Correlation-Energy Formula into a Functional of the Electron Density. Phys. Rev. 1988, B37, 785.
23. Basch, H.; Topiol, S. Relativistic Effects in Ab Initio Effective Core Potential Studies of Heavy Metal Compounds. Applications to HgCl2, AuCl2 and PtH. J. Chem. Phys. 1979, 71, 802.
24. Kahn, L. R.; Hay, P. J.; Cowan, R. D. Relativistic Effects in Ab Initio Effective Core Potentials for Molecular Calculations. Applications to the Uranium Atom. J. Chem. Phys. 1978,68, 2386.
25. Lee, Y. S.; Ermler, W. C.; Pitzer, K. S. Ab Initio Effective Core Potentials Including Relativistic Effects. I. Formalism and Applications to the Xe and Au Atoms. J. Chem. Phys. 1977, 67, 5861.
26. Russo, T. V.; Martin, R. L.; Hay, P. J. Effective Core Potentials for DFT Calculations. J. Phys. Chem. 1995,99, 17085.
27. Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potential for Molecular Calculations: Potentials for K to Au Including the Outermost Core Orbitals. J. Chem. Phys. 1985, 82, 299.
28. Mulliken, R. S.; Ermler, W. C. Diatomic Molecules: Results of Ab Initio Calculations; Academic Press: New York, 1977; p 33.
29. Collins, B.; Streitwieser, A. J. Comput. Chem. 1980,1, 81.
30. De Profit, F.; Marin, J. M. L.; Geerling, P. On the Performance of Density Functional Methods for Describing Atomic Populations, Dipole Moments and Infrared Intensities. Chem. Phys. Lett. 1996, 250, 393.
31. Luthi, H. P.; Ammeter, J. H.; Almlof, J.; Faegri, K. How Well Does the Hartree-Fock Model Predict Equilibrium Geometries of Transition Metal Complexes? Large-Scale LCAO-SCF Studies on Ferrocene and Decamethylferrocene. J. Chem. Phys. 1982, 77, 2002.
32. Reed, A. E.; Weinstock, R. B.; Weinhold, F. Natural Population Analysis. J. Chem. Phys. 1985, 83 (2), 735.
33. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1; Chemistry Department, University of Wisconsin: Madison, WI, 1995.
34. Breck, D. W. Zeolite Molecular Sieves: Structure, Chemistry, and Use; John Wiley & Sons: New York, 1974.
35. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab initia Molecular Theory; Wiley: New York, 1986.
36. Merchan, M.; Gonzalez-Luque, R.; Nebot-Gil, I.; Tomas, F. A. Pseudopotential Ab Initio Molecular Orbital Study of the Copper (I)-Ethylene System. Chem. Phys. Lett. 1984, 112, 412.
37. Basch, H.; Newton, M. D.; Moskowitz, J. W. The Electronic Structure of Ni- and NI2-Ethylene Cluster Complexes. J. Chem. Phys. 1978, 69, 584.
38. Ozin, G. A.; Power, W. J.; Upton, T. H.; Goddard, W. A., III. Experimental and Theoretical Studies of Ni(C2H4)m, Synthesis, Vibrational and Electronic Spectra, and Generalized Valence Bond-Configuration Interaction Studies. The Metal Atom Chemistry and.a Localized Bonding Model for Ethylene Chemisorbed on Bulk Nickel. J. Am. Chem. Soc. 1978,100, 4750.
39. Huang, H. Y.; Padin, J.; Yang, R. T. Ab Initio Effective Core Potential Study of Olefin/Paraffin Separations by Adsorption via .T-Complexation: Anion and Cation Effects on Selective Olefin Adsorption. J. Phys. Chem. 1999, 103, 3206.
40. Dewar, M. J. S. A Review of the ,-r-Complex Theory. Bull. Soc. Chim. Fr. 1951,18, C71.
41. Chatt, J.; Duncanson, L. A. Olefin Coordination Compounds. Part III. Infrared Spectra and Structure: Attempted Preparation of Acetylene Complexes. J. Chem. Soc. 1953, 2939.
42. Sodupe, M.; Bauschlicher, C. W., Jr. Theoretical Study of the Bond of the First and Second-Row Transition-Metal Positive Ions to Acetylene. J. Phys. Chem. 1991, 95, 8640.