Density functional study of the π bond activation at the Pd=Sn bond of the (H2PC2H4PH2)Pd=SnH2 complex. Why do the (H2PC2H4PH2)Pd and SnH2 counterparts mutually rotate?

Organometallics

Volumn 21, Issue 8, 2002, Pages 1697-1706

  Matsubara, Toshiaki ^a,b   Hirao, Kazuyuki ^b  

^a INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CHARGE TRANSFER; CHEMICAL BONDS; COMPLEXATION; ELECTRONS; HYDROGEN; OXYGEN; PALLADIUM; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SUBSTRATES; TIN;

LIGANDS;

ORGANOMETALLICS;

EID: 0038826928     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0110033     Document Type: Article

References (20)

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3. (a) Krause, J.; Pluta, C.; Pörschke, K.-R.; Goddard, R. J. Chem. Soc., Chem. Commun. 1993, 1254.
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5. (b) Schager, F.; Goddard, R.; Seevogel, K; Pörschke, K.-R. Organometallics 1998, 17, 1546.
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7. Matsubara, T. Organometallics 2001, 20, 1462.
8. Matsubara, T.; Hirao, K. J. Am. Chem. Soc., in press.
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19. Pauling's values are presented. For example, see: The Elements, 3rd ed.; Emsley, J., Ed.; Oxford University Press: New York, 1998.
20. This value comes from the C-N-Sn angle of the transition state TS1CP.