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Volumn 125, Issue 5, 2003, Pages 1176-1177

A new form of kinetic isotope effect. Dynamic effects on isotopic selectivity and regioselectivity

Author keywords

[No Author keywords available]

Indexed keywords

ISOTOPE;

EID: 0037419822     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja027221k     Document Type: Article
Times cited : (107)

References (32)
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    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 6336
    • Carpenter, B.K.1
  • 3
    • 0034684264 scopus 로고    scopus 로고
    • Carpenter, B. K. J. Am. Chem. Soc. 1995, 117, 6336. Reyes, M. B.; Carpenter, B. K. J. Am. Chem. Soc. 2000, 122, 10163. Reyes, M. B.; Lobkovsky, E. B.; Carpenter, B. K. J. Am. Chem. Soc. 2002, 124, 641. Carpenter, B. K. J. Am. Chem. Soc. 1996, 118, 10329.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 10163
    • Reyes, M.B.1    Carpenter, B.K.2
  • 4
    • 0037196290 scopus 로고    scopus 로고
    • Carpenter, B. K. J. Am. Chem. Soc. 1995, 117, 6336. Reyes, M. B.; Carpenter, B. K. J. Am. Chem. Soc. 2000, 122, 10163. Reyes, M. B.; Lobkovsky, E. B.; Carpenter, B. K. J. Am. Chem. Soc. 2002, 124, 641. Carpenter, B. K. J. Am. Chem. Soc. 1996, 118, 10329.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 641
    • Reyes, M.B.1    Lobkovsky, E.B.2    Carpenter, B.K.3
  • 5
    • 0029905871 scopus 로고    scopus 로고
    • Carpenter, B. K. J. Am. Chem. Soc. 1995, 117, 6336. Reyes, M. B.; Carpenter, B. K. J. Am. Chem. Soc. 2000, 122, 10163. Reyes, M. B.; Lobkovsky, E. B.; Carpenter, B. K. J. Am. Chem. Soc. 2002, 124, 641. Carpenter, B. K. J. Am. Chem. Soc. 1996, 118, 10329.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 10329
    • Carpenter, B.K.1
  • 23
    • 0013020935 scopus 로고    scopus 로고
    • note
    • 1 by 0.1 Å was 0.019 kcal/mol.
  • 25
    • 0012934284 scopus 로고    scopus 로고
    • note
    • 2 distances exceeded 2.2 Å, the runs were discarded.
  • 27
    • 0012930476 scopus 로고    scopus 로고
    • note
    • (b) Based on average C-H stretching amplitudes, the high-energy C-H stretching modes lose 20-30% of their energy to other modes slowly over the course of 700 fs. Most of the dynamics runs "commit" to formation of a particular product within the first 100 fs, suggesting that the impact of vibrational energy redistribution is minimal.
  • 29
    • 0013018874 scopus 로고    scopus 로고
    • note
    • We note that one would also have expected significant selectivity from a surface involving a perepoxide intermediate. Starting from the perepoxide minimum on the RHF/6-31G* surface, the transition state leading to 6 is favored by 0.7 kcal/mol over the transition state leading to 5 at the CCSD-/6-31G*//RHF/6-31G* level.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.