Polytopal Rearrangement of [Ni(acac)2(py)]: A New Square Pyramid⇄Trigonal Bipyramid Twist Mechanism

Chemistry - A European Journal

Volumn 10, Issue 3, 2004, Pages 721-727

  Daul, Claude ^b   Niketic, Svetozar ^a,b   Rauzy, Cédrick ^b   Schläpfer, Carl Wilhelm ^b  

^a UNIVERSITY OF BELGRADE   (Serbia)

^b UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

Density functional calculations; Fluxionality; Molecular modeling; N ligands; Nickel; O ligands; Pentacoordination

Indexed keywords

COMPUTER SIMULATION; MOLECULAR STRUCTURE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

MOLECULAR MECHANICS (MM); SQUARE PYRAMIDS (SQP);

NICKEL COMPOUNDS;

COORDINATION COMPOUND; LIGAND; NICKEL COMPLEX;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY; FORCE; GEMELLA; MODEL; MOLECULAR MECHANICS; RACEMIZATION; SIMULATION; STRUCTURE ANALYSIS;

EID: 1242353021     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305065     Document Type: Article

References (37)

1. a) E. L. Muetterties, J. Am. Chem. Soc. 1969, 91, 1636-1643;
2. b) E. L. Muetterties, J. Am. Chem. Soc. 1969, 91, 4115-4122;
3. c) P. Meakin, E. L. Muetterties, J. P. Jesson, J. Am. Chem. Soc. 1972, 94, 5271-5285;
4. d) P. Meakin, E. L. Muetterties, F. N. Tebbe, J. P. Jesson, J. Am. Chem. Soc. 1971, 93, 4701-4709.
5. a) P. C. Lauterbur, F. Ramirez, J. Am. Chem. Soc. 1968, 90, 6722-6726;
6. b) J. D. Dunitz, V. Prelog, Angew. Chem. 1968, 80, 700-701; Angew. Chem. Int. Ed. Engl. 1968, 7, 725-726;
7. b) J. D. Dunitz, V. Prelog, Angew. Chem. 1968, 80, 700-701; Angew. Chem. Int. Ed. Engl. 1968, 7, 725-726;
8. c) J. Demuynck, A. Strich, A. Veillard, Nouv. J. Chim. 1977, 1, 217-228;
9. d) K. Mislow, Pure Appl. Chem. 1971, 43, 549-562.
10. e) C. Daul, M. Frioud, O. Schafer, A. Selloni, Chem. Phys. Lett. 1996, 262, 74-79.
11. a) D. L. Kepert, Inorg. Chem. 1973, 12, 1938-1942;
12. b) D. L. Kepert in Comprehensive Coordination Chemistry, Vol. 1 (Eds.: G. Wilkinson, R. D. Gillard, J. A. McCleverty), Pergamon, London, 1987, pp. 31-107.
13. D. L. Kepert, Inorg. Chem. 1973, 12, 1942-1944.
14. eq rearrangement is effectively only "one half" of a Berry twist.
15. A. Lipkovski, personal communication to SRN (2001).
16. S. R. Niketic, Kj. Rasmussen, The Consistent Force Field: Lecture Notes in Chemistry, Vol. 3, Springer, New York, 1977.
17. a) S. Grubisic, M. Gruden, S. R. Niketic, N. Sakagami-Yoshida, S. Kaizaki, J. Mol. Struct. 2002, 609, 1-9;
18. S. Grubisic, M. Gruden-Pavlovic, S. R. Niketic, N. Sakagami-Yoshida, S. Kaizaki, Transition Met. Chem. 2003, 28, 37-42;
19. M. Gruden, S. Grubisic, S. R. Niketic, A. G. Coutsolelos, J. Mol. Struct. 2001, 595, 209-224.
20. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, P. A. Kollman, J. Am. Chem. Soc. 1995, 117, 5179-5197.
21. M. Clark, R. D. Cramer III, N. van Opdenbosch, J. Comput. Chem. 1989, 10, 982-1012.
22. S. R. Niketic, unpublished MM studies of trigonal tris(bidentate) oxalato, malonato, and acetylacetonato complexes.
23. a) Amsterdam Density Functional (ADF) Program System, Scientific Computing and Modeling NV, Theoretical Chemistry, Vrije Universiteit, Amsterdam, 2002;
24. b) E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41-51;
25. c) P. M. Boerrigter, G. Te Velde, E. J. Baerends, Int. J. Quantum Chem. 1988, 33, 87-113;
26. d) G. Te Velde, E. J. Baerends, J. Comput. Phys. 1992, 99, 84-98;
27. e) C. Fonseca Guerra, O. Visser, J. G. Snijders, G. Te Velde, E. J. Baerends, in Methods and Techniques in Computational Chemistry, Chap. 8 (Eds.: E. Clementi, C. Corongiu), STEF, Cagliari, 1995, p. 305.
28. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4 (Self Consistent Field for Molecules and Solids), McGraw-Hill, New York, 1974.
29. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200-1211.
30. A. D. Becke, Phys. Rev. 1988, A38, 3098-3100.
31. J. P. Perdew, Phys. Rev. 1986, B33, 8822-8824.
32. W. H. Press, B. P. Flannery, S. A. Teukolsky, W. T. Vetterling, Numerical Recipes, 2nd ed., Cambridge University Press, Cambridge, 1992.
33. F. Emmenegger, C. W. Schlaepfer, H. Stoeckli-Evans, M. Piccand, H. Piekarski, Inorg. Chem. 2001, 40, 3884-3888.
34. N. Serpone, D. G. Bickley, Prog. Inorg. Chem. 1972, 17, 391-566.
35. A. Werner, Chem. Ber. 1912, 45, 3061-3070.
36. E. L. Muetterties, R. A. Schunn, Quart. Rev. 1966, 20, 245-299.
37. ax interconversion.