Stability studies of transition-metal linkage isomers using quantum mechanical methods. Groups 11 and 12 transition metals

Journal of Chemical Information and Modeling

Volumn 45, Issue 4, 2005, Pages 965-970

  Buda, Corneliu ^a   Kazi, Abul B ^b   Dinescu, Adriana ^a   Cundari, Thomas R ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b UNIVERSITY OF ARKANSAS AT PINE BLUFF   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; COBALT; NITROGEN; PHOSPHORUS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; TRANSITION METALS;

ELECTRONIC EFFECTS; QUANTUM MECHANICAL METHODS; SQUARE-PLANAR COMPLEX; THIOCYNATES;

ISOMERS;

EID: 23844467545     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050050t     Document Type: Article

References (56)

1. Huheey, J. E. Inorganic Chemistry, 3rd ed.; Harper and Row: New York, 1983; pp 513-524.
2. (a) Basolo, F.; Hammaker, G. S. Synthesis and Isomerization of Nitritopentammine Complexes of Rhodium(III), Iridium(III), and Platinum(IV). Inorg. Chem. 1962, 1, 1-5.
3. (b) Burmeister, J. L. Linkage isomerism in metal complexes. Coord. Chem. Rev. 1968, 3, 225-245.
4. (c) Norbury, A. H.; Sinha, A. I. P. Coordination of Ambidentate Ligands. Q. Rev., Chem. Soc. 1970, 24, 69-4.
5. Norbury, A. H. Coordination Chemistry of the Cyanate, Thiocyanate, and Selenocy-anate Ions. Adv. Inorg. Chem. Radiochem. 1975, 17, 231-386.
6. Turco, A.; Pecile, C. Coordination of the Thiocyanate Group in Inorganic Compounds. Nature 1961, 191, 66-67.
7. Basolo, F.; Burmeister, J. L.; Poe, A. J. Linkage Isomerism: Synthesis of Thiocyanato and Isothiocyanato Isomers of Some Palladium(II) Complexes. J. Am. Chem. Soc. 1963, 85, 1700-1701.
8. Bertini, I.; Sabatini, A. Infrared Spectra of Substituted Thiocyanate Complexes. The Effect of the Substituent on Bond Type. II. Inorg. Chem. 1966, 5, 1025-1028.
9. (a) Meek, D. W.; Nicpon, P. E.; Meek, V. I. Mixed Thiocyanate Bonding in Palladium(II) Complexes of Bidentate Ligands. J. Am. Chem. Soc. 1970, 92, 5351-5359.
10. (b) Clark, G. R.; Palenik, G. J. Crystal and Molecular Structure of Isothiocyanatothiocyanato-(1-diphenylphosphino-3-dimethylaminopropane) Palladium(II). Inorg. Chem. 1970, 9, 2754-2760.
11. Jorgensen, C. K. "Symbiotic" Ligands, Hard and Soft Central Atoms. Inorg. Chem. 1964, 3, 1201-1202.
12. Gutterman, D. F.; Gray, H. B. Electronic Structures of Thiocyanato-pentacyanocobaltate(III) and Related Complexes. J. Am. Chem. Soc. 1971, 93, 3364-3371.
13. Palenik, G. J.; Stoffen, W. L.; Mathew, M.; Li, M.; Meek, D. W. Steric Control of Thiocyanate Coordination in Palladium(II)-diphosphine Complexes. Inorg. Nucl. Chem. Lett. 1974, 10, 125-128.
14. Pearson, R. G. Antisymbiosis and the Trans Effect. Inorg. Chem. 1973, 72, 712-713.
15. Burmeister, J. L.; Hassel, R. L.; Phelan, R. J. Solvent-induced Linkage Isomerizations. Inorg. Chem. 1971, 10, 2032-2038.
16. Epps, L. A.; Marzilli, L. G. Preparation of a Mixed N-bonded-S-bonded trans-Dithiocyanato Complex. The Three Isomers of Tetraphenylarsonium trans-(Dithiocyanato)bis(dimethylglyoximato)-cobaltate(III). Inorg. Chem. 1973, 12, 1514-1517.
17. - Complexes. THEOCHEM 1991, 232, 111-121.
18. Di Sipio, L.; Oleari, L.; De Michelis, G. A Study of the Electronic Structure of the Thiocyanate Ion. Coord. Chem. Rev. 1966, 1, 7-12.
19. 2 Spin-Crossover Complex with Reparametrized Density Functionals. Inorg. Chem. 2002, 41, 6928-6935.
20. II Complexes: Supramolecular Structures with Thiocyanate Ligands and Hydrogen Bonds. Magnetostructural Studies: DFT Calculations. Inorg. Chem. 2002, 41, 6780-6789.
21. Fukushima, N.; Iisaka, G.; Saito, M.; Waizumi, K. Ab initio Density Functional Studies on the Stability of Tetrathiocyanato Complexes of Zn(II), Cd(II) and Hg(II). Inorg. Chim. Acta 1997, 255, 211-214.
22. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4.
23. Becke, A. D. Density-functional Exchange-energy Approximation with Correct Asymptotic Behavior. Phys. Rev. A 1988, 38, 3098-3100.
24. Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-dependent Electron Liquid correlation Energies for Local Spin Density Calculations: A Critical Analysis. Can. J. Phys. 1980, 58, 1200-1211.
25. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-energy Formula into a Functional of the Electron Density. Phys. Rev. B 1988, 37, 785-789.
26. (a) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation. Phys. Rev. B 1992, 46, 6671-6687.
27. (b) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Erratum: Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation. Phys. Rev. B 1993, 48, 4978.
28. Perdew, J. P.; Zunger, A. Self-interaction Correction to Density-functional Approximations for Many-electron Systems. Phys. Rev. B 1981, 23, 5048-5079.
29. Perdew, J. P. Density-functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas. Phys. Rev. B 1986, 33, 8822-8824.
30. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Relativistic Compact Effective Potentials and Efficient, Shared-exponent Basis Sets for the Third-, Fourth-, and Fifth-row Atoms. Can. J. Chem. 1992, 70, 612-613.
31. (a) Hariharan, P. C.; Pople, J. A. Influence of Polarization Functions on Molecular-orbital Hydrogenation Energies. Theor. Chim. Acta 1973, 28, 213-222.
32. (b) Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. Self-consistent Molecular-orbital Methods. 23. A Polarization-type Basis Set for 2nd-row Elements. J. Chem. Phys. 1982, 77, 3654-3665.
33. (c) Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. Efficient Diffuse Function-augumented Basis-sets for Anion Calculations. 3. The 3-21+G Basis Set for Ist-row Elements, Li-F. J. Comput. Chem. 1983,4, 294-301.
34. (d) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-consistent Molecular-orbital Methods. 20. A Basis Set for Correlated Wave Functions. J. Chem. Phys. 1980, 72, 650-654.
35. (e) Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. The Performance of the Becke-Lee-Yang-Parr (B-LYP) Density Functional Theory with Various Basis Sets. Chem. Phys. Lett. 1992, 197, 499-505.
36. (a) Hay, P. J.; Wadt, W. R. Ab initio Effective Core Potentials for Molecular Calculations-Potentials for the Transition-Metal Atoms Sc to Hg. J. Chem. Phys. 1985, 82, 270-283.
37. (b) Wadt, W. R.; Hay, P. J. Ab initio Effective Core Potentials for Molecular Calculations-Potentials for Main Group Elements Na to Bi. J. Chem. Phys. 1985, 82, 284-298.
38. (c) Hay, P. J.; Wadt, W. R. Ab initio Effective Core Potentials for Molecular Calculations-Potentials for K to Au Including the Outermost Core Orbitals. J. Chem. Phys. 1985, 82, 299-310.
39. Dunning, T. H., Jr.; Hay, P. J. Modern Theoretical Chemistry; Plenum: New York, 1976; Vol. 3, pp 1-28.
40. (a) Eichkorn, K.; Treutler, O.; Ohm, H.; Haser, M.; Ahlrichs, R. Auxiliary Basis Sets to Approximate Coulomb Potentials. Chem. Phys. Lett. 1995, 240, 283-290.
41. (b) Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Auxiliary Basis Sets for Main Row Atoms and Transition Metals and their use to Approximate Coulomb Potentials. Theor. Chem. Acc. 1997, 97, 119-124.
42. (a) Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron-affinities of the 1 st-row Atoms Revisited - Systematic Basis-sets and Wave Functions. J. Chem. Phys. 1992, 96, 6796-6806.
43. (b) Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for use in Correlated Molecular Calculations. 4. Calculation of Static Electrical Response Properties. J. Chem. Phys. 1994, 100, 2975-2988.
44. (c) Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for use in Correlated Molecular Calculations. 3. The Atoms Al through Ar. J. Chem. Phys. 1993, 98, 1358-1371.
45. Dunning, T. H., Jr.; Peterson, K. A.; Wilson, A. K. Gaussian Basis Sets for use in Correlated Molecular Calculations. X. The Atoms Aluminum through Argon Revisited. J. Chem. Phys. 2001, 114, 9244-9253.
46. (a) Dunning, T. H., Jr. Gaussian Basis Sets for use in Correlated Molecular Calculations. I. The Atoms B through Ne and H. J. Chem. Phys. 1989, 90, 1007-1023.
47. (b) Wilson, A. K.; Woon, D. E.; Peterson, K. A.; Dunning, T. H., Jr. Gaussian Basis Sets for use in Correlated Molecular Calculations. IX. The Atoms Ga through Kr. Chem. Phys. 1999, 110, 7667-7676.
48. 2∑ CaOH. J. Phys. Chem. A 2002, 106, 9595-9599.
49. SPARTAN 04; Wavefunction, Inc.: Irvine, CA.
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03; Gaussian, Inc.: Carnegie, PA.
51. Allen, F. H.; Kennard, O. 3D Search and Research using the Cambridge Structural Database. Chem. Des. Autom. News 1993, 8, 31-37.
52. 4 [M = K, Rb, Cs; M′ = Co, Zn, Cd]. Bull. Chem. Soc. Jpn. 1995, 68, 1136-1144.
53. Bauer, V.; Lang, M.; Krieger, C.; Staab, H. A. REJNAV [21,24,45,48-Tetramethoxy-2,5,8,11,14,17,26,29,32,35,38,41 -dodecaoxa(18.18) metacyclophanebis(dithiocyanato-mercury)]. Private communication, 1997.
54. Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithaca, NY, 1960; Chapter 7, pp 224-288.
55. -. Mo, Y. Western Michigan University. Personal communication.
56. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint. Chem. Rev. 1988, 88, 899-926.