Electronic properties of π-conjugated nickel bis(dithiolene) network and its addition reactivity with ethylene

Journal of Physical Chemistry C

Volumn 117, Issue 27, 2013, Pages 14125-14129

  Tang, Qing ^a   Zhou, Zhen ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION PRODUCTS; DENSITY FUNCTIONALS; ETHYLENE MOLECULES; INDIRECT BAND GAP; POROUS NETWORKS; REDUCTION CONDITIONS; SEPARATION AND PURIFICATION; UNOCCUPIED STATE;

ELECTROCATALYSTS; ETHYLENE; MONOLAYERS;

ELECTRONIC PROPERTIES;

EID: 84880145952     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405055f     Document Type: Article

References (44)

1. Eldridge, R. B. Olefin/Paraffin Separation Technology: A Review Ind. Eng. Chem. Res. 1993, 32, 2208-2212
2. Suzuki, T.; Nobel, R. D.; Koval, C. A. Electrochemistry, Stability, and Alkene Complexation Chemistry of Copper(I) Triflate in Aqueous Solution. Potential for Use in Electrochemically Modulated Complexation-Based Separation Processes Inorg. Chem. 1997, 36, 136-140
3. Kim, H. S.; Kim, H.; Ahn, B. S.; Ryu, J. H.; Kang, Y. S. Reversible Olefin Complexation by Silver Ions in Dry Poly(vinyl methyl ketone) Membrane and Its Application to Olefin/Paraffin Separations Chem. Commun. 2000, 1261-1262
4. Schiauzer, G. N.; Mayweg, V. P. Preparation, Reactions, and Structure of Bisdithio-a-diketone Complexes of Nickel, Palladium, and Platinum J. Am. Chem. Soc. 1965, 87, 1483-1489
5. Wing, R. M.; Tustin, G. C.; Okamura, W. H. The Oxidative Cycloaddition of Metal Dithiolenes to Olefins. Synthesis and Characterization of Norbornadiene-Bis- cis -(1,2-perfluorornethylethene-1,2-dithiolato) Nickel J. Am. Chem. Soc. 1970, 92, 1935-1939
6. Schrauzer, G. N.; Rabinowitz, H. N. Charge Distribution and Nucleophilic Reactivity in Sulfur Ligand Chelates. Dialkyl Derivatives of Nickel(II), Palladium(II), and Platinum(II) Bis(cis)ethylenedithiolates J. Am. Chem. Soc. 1968, 90, 4297-4302
7. Wang, K.; Stiefel, E. I. Toward Separation and Purification of Olefins Using Dithiolene Complexes: An Electrochemical Approach Science 2001, 291, 106-109
8. 2 and Norbornadiene Inorg. Chem. 2002, 41, 136-139
9. Fan, Y.; Hall, M. B. How Electron Flow Controls the Thermochemistry of the Addition of Olefins to Nickel Dithiolenes: Predictions by Density Functional Theory J. Am. Chem. Soc. 2002, 124, 12076-12077
10. - Anion J. Am. Chem. Soc. 2006, 128, 11026-11027
11. Dang, L.; Yang, X.; Zhou, J.; Brothers, E. N.; Hall, M. B. Computational Studies on Ethylene Addition to Nickel Bis(dithiolene) J. Phys. Chem. A 2012, 116, 476-482
12. Dang, L.; Shibl, M. F.; Yang, X.; Alak, A.; Harrison, D. J.; Fekl, U.; Brothers, E. N.; Hall, M. B. Computational Studies on Ethylene Addition to Nickel Bis(dithiolene) J. Am. Chem. Soc. 2012, 134, 4481-4484
13. Dang, L.; Shibl, M. F.; Yang, X.; Harrison, D. J.; Alak, A.; Lough, A. J.; Fekl, U.; Brothers, E. N.; Hall, M. B. Apparent Anti-Woodward-Hoffmann Addition to a Nickel Bis(dithiolene) Complex: The Reaction Mechanism Involves Reduced, Dimetallic Intermediates Inorg. Chem. 2013, 52, 3711-3723
14. Kambe, T.; Sakamoto, R.; Hoshiko, K.; Takada, K.; Miyachi, M.; Ryu, J. H.; Sasaki, S.; Kim, J.; Nakazato, K.; Takata, M. π-Conjugated Nickel Bis(dithiolene) Complex Nanosheet J. Am. Chem. Soc. 2013, 135, 2462-2465
15. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
16. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191
17. Tang, Q.; Zhou, Z.; Chen, Z. Graphene-Related Nanomaterials: Tuning Properties by Functionalization Nanoscale 2013, 5, 4541-4583
18. Watanabe, K.; Taniguchi, T.; Kanda, H. Direct-Bandgap Properties and Evidence for Ultraviolet Lasing of Hexagonal Boron Nitride Single Crystal Nat. Mater. 2004, 3, 404-409
19. Topsakal, M.; Aktürk, E.; Ciraci, S. First-Principles Study of Two- and One-Dimensional Honeycomb Structures of Boron Nitride Phys. Rev. B 2009, 79, 115442
20. Chen, W.; Li, Y.; Yu, G.; Zhou, Z.; Chen, Z. Electronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales Defects J. Chem. Theory Comput. 2009, 5, 3088-3095
21. Tang, Q.; Zhou, Z.; Chen, Z. Molecular Charge Transfer: A Simple and Effective Route to Engineer the Band Structures of BN Nanosheets and Nanoribbons J. Phys. Chem. C 2011, 115, 18531-18537
22. Chen, W.; Li, Y.; Yu, G.; Li, C.; Zhang, S. B.; Zhou, Z.; Chen, Z. Hydrogenation: A Simple Approach to Realize Semiconductor-Half-Metal-Metal Transition in Boron Nitride Nanoribbons J. Am. Chem. Soc. 2010, 132, 1699-1705
23. Zeng, H.; Zhi, C.; Zhang, Z.; Wei, X.; Wang, X.; Guo, W.; Bando, Y.; Golberg, D. White Graphenes: Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping Nano Lett. 2010, 10, 5049-5055
24. 5 Two-Dimensional Crystal and Its Derived One-Dimensional Nanoribbons: A Computational Exploration J. Phys. Chem. C 2011, 115, 11983-11990
25. 3 Sheets by Cutting, Hydrogenation, and External Strain: A Computational Investigation Nanoscale 2013, 12, 5131-5656
26. Coleman, J. N.; Lotya, M.; O'Neill, A.; Bergin, S. D.; King, P. J.; Khan, U.; Young, K.; Gaucher, A.; De, S.; Smith, R. J. Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials Science 2011, 331, 568-571
27. 2 Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties J. Am. Chem. Soc. 2008, 130, 16739-16744
28. 2 Zigzag Nanoribbons by Edge Effects: A Computational Study J. Phys. Chem. Lett. 2012, 3, 2221-2227
29. 2 Adv. Mater. 2011, 23, 4248-4253
30. Naguib, M.; Mashtalir, O.; Carle, J.; Presser, V.; Lu, J.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. Two-Dimensional Transition Metal Carbides ACS Nano 2012, 6, 1322-1331
31. Mashtalir, O.; Naguib, M.; Mochalin, V. N.; Dall'agnese, Y.; Heon, M.; Barsoum, M. W.; Gogotsi, Y. Intercalation and Delamination of Layered Carbides and Carbonitrides Nat. Commun. 2013, 4, 1716
32. Naguib, M.; Come, J.; Dyatkin, B.; Presser, V.; Taberna, P. L.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. MXene: A Promising Transition Metal Carbide Anode for Lithium-Ion Batteries Electrochem. Commun. 2012, 16, 61-64
33. 2 (X = F, OH) Monolayer J. Am. Chem. Soc. 2012, 134, 16909-16916
34. Amo-Ochoa, P.; Welte, L.; Gonzalez-Prieto, R.; Sanz Miguel, P. J.; Gomez-Garcia, C. J.; Mateo-Marti, E.; Delgado, S.; Gomez-Herrero, J.; Zamora, F. Single Layers of A Multifunctional Laminar Cu(I,II) Coordination Polymer Chem. Commun. 2010, 46, 3262-3264
35. n Coordination Polymer (CP): Electronic and Magnetic Properties, and Implication for Molecular Sensors J. Phys. Chem. C 2012, 116, 4119-4125
36. Abel, M.; Clair, S.; Ourdjini, O.; Mossoyan, M.; Porte, L. Single Layer of Polymeric Fe-Phthalocyanine: An Organometallic Sheet on Metal and Thin Insulating Film J. Am. Chem. Soc. 2011, 133, 1203-1205
37. Tang, Q.; Zhou, Z. Graphene-Analogous Low-Dimensional Materials Prog. Mater. Sci. 2013, 58, 1244-1315
38. Wang, Z.; Su, N.; Liu, F. T. Prediction of 2D Organic Topological Insulator. Prediction of 2D Organic Topological Insulator Nano Lett. 2013, 13, 2842-2845
39. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First-Principles Simulation: Ideas, Illustrations and the CASTEP Code J. Phys: Condens. Matter 2002, 14, 2717-2744
40. Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
42. Cococcioni, M.; de Gironcoli, S. Linear Response Approach to the Calculation of the Effective Interaction Parameters in the LDA+U Method Phys. Rev. B 2005, 71, 035105
43. Zhou, J.; Sun, Q. Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet J. Am. Chem. Soc. 2011, 133, 15113-15119
44. Govind, N.; Petersen, M.; Fitzgerald, G.; King-Smith, D.; Andzelm, J. A Generalized Synchronous Transit Method for Transition State Location Comput. Mater. Sci. 2003, 28, 250-258