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Volumn 21, Issue 13, 2002, Pages 2662-2673

Importance of the apical site of the (H2PC2H4PH2)Pd complex on the elementary reactions. A density functional study

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; CHEMICAL BONDS; OXIDATION; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; REDUCTION;

EID: 0038679012     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om020119b     Document Type: Article
Times cited : (8)

References (31)
  • 24
    • 0000228530 scopus 로고
    • In the other insertions, energy barriers that are much larger than 10 kcal/mol have been reported. For example, see: (a) Sakaiki, S.; Kitaura, K.; Morokuma, K.; Ohkubo, K. J. Am. Chem. Soc. 1983, 105, 2280.
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 2280
    • Sakaiki, S.1    Kitaura, K.2    Morokuma, K.3    Ohkubo, K.4
  • 27
    • 0001103544 scopus 로고
    • It is well-known by the detailed theoretical analysis that the Si-H bond activation is very facile. For example, see: (a) Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1993, 115, 6883.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 6883
    • Koga, N.1    Morokuma, K.2
  • 29
    • 0038817144 scopus 로고    scopus 로고
    • note
    • The sequence in the energy level (in hartree) of the σ and σ* orbitals of the heterole C-X (X = Sn, Ge, Si, C) bonds was as follows: σ: Sn(-0.3984) > Ge(-0.4330) > Si(-0.4880) > C(-0.5926); σ*: C(0.4355) > Ge(0.2527) ≥ Si(0.2404) > Sn(0.1580).
  • 31
    • 0038817145 scopus 로고    scopus 로고
    • note
    • 2)Pd takes place in the P-Pd-P plane without an energy barrier.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.