Crystal and molecular structure of W2(OBut) 6 and electronic structure calculations on various conformers of W2(OMe)6

Polyhedron

Volumn 25, Issue 4, 2006, Pages 827-833

  Chisholm, Malcolm H ^a   Gallucci, Judith C ^a   Hollandsworth, Carl B ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

Alkoxide; Density functional theory; Metal metal bonds; Tungsten

Indexed keywords

CHEMICAL BONDS; COMPUTATION THEORY; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; MOLECULES; SINGLE CRYSTALS; TUNGSTEN; X RAY DIFFRACTION;

ALKOXIDES; ASYMMETRIC UNIT; BOND DISTANCE; CRYSTAL AND MOLECULAR STRUCTURE; DENSITY-FUNCTIONAL-THEORY; ELECTRONIC STRUCTURE CALCULATIONS; INVERSION CENTER; METAL-METAL BONDS; SINGLE-CRYSTAL X-RAY DIFFRACTION STUDIES; SPACE GROUPS;

DENSITY FUNCTIONAL THEORY;

EID: 32644488720     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2005.07.010     Document Type: Article

References (39)

1. M.H. Chisholm, and C.B. Hollandsworth F.A. Cotton R.A. Walton C.A. Murillo Multiple Bonds between Metal Atoms 3rd ed. 2005 Springer-Verlag New York (Chapter 6)
2. M. Akiyama, M.H. Chisholm, F.A. Cotton, M.W. Extine, D.A. Haitko, D. Little, and P.E. Fanwick Inorg. Chem. 18 1979 2266
3. T.A. Budzichowski, M.H. Chisholm, K. Folting, J.C. Huffman, W.E. Streib, and D.B. Tiedtke Polyhedron 17 1998 857
4. R.R. Schrock, M.L. Listemann, and L.G. Sturgeoff J. Am. Chem. Soc. 104 1982 4291
5. M.H. Chisholm, J.C. Huffman, and N.L. Marchant J. Am. Chem. Soc. 105 1983 6162
6. M.H. Chisholm, D.M. Hoffmann, and J.C. Huffman J. Am. Chem. Soc. 106 1984 6794
7. M.L. Listemann, and R.R. Schrock Organometallics 4 1985 74
8. M.H. Chisholm, F.A. Cotton, M.W. Extine, and R.L. Kelly Inorg. Chem. 18 1979 116
9. M.H. Chisholm, K. Folting, D.M. Hoffman, and J.C. Huffman J. Am. Chem. Soc. 106 1984 6794
10. S.T. Chacon, M.H. Chisholm, K. Folting, J.C. Huffman, and M.J. Hampden-Smith Polyhedron 16 1996 839
11. R.H. Cayton, M.H. Chisholm, and M.J. Hampden-Smith J. Am. Chem. Soc. 110 1988 4438
12. S.T. Chacon, M.H. Chisholm, K. Folting, J.C. Huffman, and M.J. Hampden-Smith Organometallics 10 1991 3722
13. M.H. Chisholm, D.M. Hoffman, and J.C. Huffman Organometallics 4 1985 986
14. M.H. Chisholm, F.A. Cotton, M.W. Extine, and W.W. Reichert J. Am. Chem. Soc. 100 1978 1727
15. F.A. Cotton, and E.S. Shamshoum J. Am. Chem. Soc. 107 1985 4662
16. M.H. Chisholm, D.L. Clark, J.C. Huffman, and M.J. Hampden-Smith J. Am. Chem. Soc 109 1987 7750
17. M.H. Chisholm, K. Folting, C.E. Hammond, M.J. Hamden-Smith, and K.G. Moodley J. Am. Chem. Soc. 111 1989 5300
18. R = 1-adamantyl: T.M. Gilbert, J.C. Littrell, C.E. Talley, M.A. Vance, R.F. Dallinger, and R.D. Rodgers Inorg. Chem. 43 2004 1762
19. R = cyclohexyl: M.H. Chisholm, K. Folting, M.J. Hampden-Smith, and C.A. Smith Polyhedron 6 1987 1747
20. t: M.H. Chisholm, C.M. Cook, J.C. Huffman, and W.E. Streib J. Chem. Soc. Dalton Trans. 1991 929
21. 2: T.M. Gilbert, C.B. Bauer, A.H. Bond, and R.D. Rodgers Polyhedron 18 1999 1293
22. R = (+) menthyl: I.P. Patkin, and K. Folting J. Chem. Soc. Dalton Trans. 1992 2343
23. i: Ref. [11].
24. B.E. Bursten, F.A. Cotton, J.C. Green, E.A. Seddon, and G.G. Stanley J. Am. Chem. Soc. 102 1980 4579
25. denzo: Z. Otwinowski, and W. Minor Methods in enzymology C.W. Carter Jr. R.M. Sweet Macromolecular Crystallography, part A vol. 276 1997 Academic Press New York 307 326
26. G.M. Sheldrick shelxs-97 1997 Universität Göttingen Germany
27. G.M. Sheldrick shelxl-97 1997 Universität Göttingen Germany
28. wingx-Version 1.64.05: L.J. Farrugia J. Appl. Cryst. 32 1999 837
29. International Tables for Crystallography. Volume C. Kluwer Academic Publishers, Dordrecht, 1992.
30. E.J. Baerends, D.E. Ellis, and P. Ros Chem. Phys. 2 1973 41
31. E.J. Baerends, and P. Ros Chem. Phys. 2 1973 52
32. G. te Velde, and E.J. Baerends J. Comput. Phys. 92 1992 84
33. C.G. Fonseca, O. Visser, J.G. Snijders, G. te Velde, and E.J. Baerends E. Clementi G. Corongiu Methods and techniques in computational chemistry, METECC-95 1995 STEF: Cagliara Italy 305
34. W. Ravenek H.J.J. te Riele T.J. Dekker H.A. van de Horst Algorithms and Applications on Vector and Parallel Computers 1987 Elsevier Amsterdam, The Netherlands
35. G. te Velde, and E.J. Baerends J. Comput Chem. 99 1992 84
36. P.M. Boerrigter, G. te Velde, and E.J. Baerends Int. J. Quantum Chem. 33 1998 87
37. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
38. J.P. Perdew Phys. Rev. B. 46 1992 6671
39. E. van Lenthe, A.E. Ehlers, and E.J. Baerends J. Chem. Phys. 110 1999 8943