Theoretical study on the thermal and photochemical isomerization reactions of dicyanoacetylene complex of platinum Pt(PH3)2(C4N2)

Journal of Physical Chemistry A

Volumn 101, Issue 6, 1997, Pages 973-980

  Nakai, Hiromi ^a,c   Fukada, Sumihito ^a   Nakatsuji, Hiroshi ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

^c WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; GEOMETRY; ISOMERIZATION; MOLECULAR DYNAMICS; OPTIMIZATION; PHASE TRANSITIONS; PHOTOCHEMICAL REACTIONS; PYROLYSIS;

DICYANOACETYLENE; HARTREE-FOCK METHOD; INTRAMOLECULAR PHOTOISOMERIZATION; PHOTOISOMERIZATION; PLATINUM CYANIDE; THERMAL ISOMERIZATION;

ORGANOMETALLICS;

EID: 0031555757     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960830s     Document Type: Article

References (33)

1. Zeise, W. C. Mag. Pharm. 1830, 35, 105.
2. Zeise, W. C. Poggendorf's Ann. Phys. 1827, 9, 632.
3. Hartley, F. R. Chem. Rev. (Washington, D.C.) 1969, 69, 799.
4. Meriwether, L. S.; Colthup, E. C.; Kennerly, G. W.; Reusch, R. N. J. Org. Chem. 1961, 26, 5155.
5. Meriwether, L. S.; Leto, M. F.; Colthup, E. C.; Kennerly, G. W. J. Org. Chem. 1962, 27, 3930.
6. Furlani, A.; Collamati, I.; Sartori, G. J. Organomet. Chem. 1969, 17, 463.
7. Baddley, W. H.; Panattoni, C.; Bandoli, G., Clemente, D. A.; Belluco, U. J. Am. Chem. Soc. 1971, 93, 5590.
8. McClure, G. L.; Baddley, W. H. J. Organomet. Chem. 1970, 25, 261.
9. Nakai, H.; Nakatsuji, H.; J. Mol. Structure: THEOCHEM 1994, 311, 141. Nakai, H.; Ohmori, Y.; Nakatsuji, H. J. Phys. Chem. 1995, 99, 8550.
10. Nakai, H.; Nakatsuji, H.; J. Mol. Structure: THEOCHEM 1994, 311, 141. Nakai, H.; Ohmori, Y.; Nakatsuji, H. J. Phys. Chem. 1995, 99, 8550.
11. Hada, M.; Imai, Y.; Hidaka, M.; Nakatsuji, H. J. Chem. Phys. 1995, 103, 6993.
12. Nakai, H.; Nakatsuji, H. J. Chem. Phys. 1995, 103, 2286.
13. Nakatsuji, H.; Morita, H.; Nakai, H.; Murata, Y.; Fukutani, K. J. Chem. Phys. 1996, 104, 714.
14. Frish, M. J.; H-Gordon, M.; Trucks, G. W.; Foresman, J. B.; Schlegel, H. B.; Raghavachari, K.; Robb, M. A.; Binkley, J. S.; Gonzalez, C.; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R. L.; Kahn, L. R.; Stewart, J. J. P.; Topiol, S.; Pople, J. Gaussian 92; Gaussian, Inc.: Pittsburgh, PA, 1992.
15. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
16. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
17. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293. Dunning, T. H., Jr. J. Chem. Phys. 1970, 53, 2823.
18. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293. Dunning, T. H., Jr. J. Chem. Phys. 1970, 53, 2823.
19. Koie, Y.; Shinoda, S.; Saito, Y. J. Chem. Soc., Dalton Trans. 1981, 1082.
20. Chatt, J.; Rowe, G. A.; Williams, A. A. Proc. Chem. Soc., London 1957, 208.
21. Chatt, J.; Duncanson, L. A.; Guy, R. G. Chem. Ind. (London) 1959, 430.
22. Chatt, J.; Duncanson, L. A.; Guy, R. G. J. Chem. Soc. 1961, 827.
23. Chatt, J.; Guy, R. G.; Duncanson, L. A. J. Chem. Soc. 1963, 5170.
24. Greaves, E. O.; Lock, C. J. L.; Maitlis, P. M. Can. J. Chem. 1968, 46, 3880.
25. Wheelock, K. S.; Nelson, J. H.; Cusachs, L. C.; Jonassen, H. B. J. Am. Chem. Soc. 1970, 92, 5110.
26. Nelson, J. H.; Jonassen, H. B. Coord. Chem. Rev. 1971, 6, 27.
27. Glanville, J. O.; Stewart, J. M.; Grim, S. O. J. Organomet. Chem. 1967, 7, 9.
28. Nakatsuji, H.; Hirao, K. J. Chem. Phys. 1978, 68, 2035.
29. Nakatsuji, H. Chem. Phys. Lett. 1978, 59, 362; 1979, 67, 329, 334.
30. Nakatsuji, H. Chem. Phys. Lett. 1978, 59, 362; 1979, 67, 329, 334.
31. Nakatsuji, H. Acta Chim. Hung. 1992, 129, 719.
32. Nakatsuji, H. Chem. Phys. 1983, 75, 425.
33. Nakatsuji, H. Program System for SAC and SAC-CI Calculations; Program Library No. 146 (Y4/SAC); Data Processing Center of Kyoto University: Kyoto, 1985; Program Library SAC85, No. 1396; Computer Center of the Institute for Molecular Science: Kyoto, 1981.