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Volumn 69, Issue 4, 2004, Pages 1086-1096

NMR Chemical Shifts. Substituted Acetylenes

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; MAGNETIC SHIELDING; NUCLEAR MAGNETIC RESONANCE; SUBSTITUTION REACTIONS;

EID: 1242352503     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo030258i     Document Type: Article
Times cited : (22)

References (37)
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  • 3
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    • Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919; J. Am. Chem. Soc. 1983, 105, 1360; Mol. Phys. 1983, 48, 781.
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  • 8
    • 1242313893 scopus 로고    scopus 로고
    • for the method of obtaining the coupling with the virtual orbitals using IGAIM
    • Compare Wiberg, K. B.; Hammer, J.; Zilm, K. W.; Cheeseman, J.; Keith, T. J. Phys. Chem. 1998, A102, 8766 for the method of obtaining the coupling with the virtual orbitals using IGAIM.
    • (1998) J. Phys. Chem. , vol.A102 , pp. 8766
    • Compare Wiberg, K.B.1    Hammer, J.2    Zilm, K.W.3    Cheeseman, J.4    Keith, T.5
  • 9
    • 1242268873 scopus 로고    scopus 로고
    • note
    • The calculated shielding for C-4 is 285 ppm.
  • 12
    • 0000288734 scopus 로고
    • Jameson, A. K.; Jameson, C. J. Chem. Phys. Lett. 1987, 134, 1461. Raynes, W. T.; McVay, R.; Wright, S. J. Chem. Soc., Faraday Trans. 2 1989, 85, 759.
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    • Jameson, A.K.1    Jameson, C.2
  • 16
    • 34249963117 scopus 로고
    • The observed structures are acetylene, C≡C = 1.203(1) Å (Berry, R. J.; Harmony, M. D. Struct. Chem. 1990, 1, 49); propyne, C≡C = 1.204(1) A≡, C-C = 1.458 A≡ (LeGuennec, M.; Demaison, J.; Wlodarczak, G.; Marsden, C. J. J. Mol. Spectrosc. 1993, 160, 471). The MP2/6-31G* structures had acetylene, C≡C = 1.216 Å, propyne, C≡C = 1.220 A≡, C-C = 1.463 A≡.
    • (1990) Struct. Chem. , vol.1 , pp. 49
    • Berry, R.J.1    Harmony, M.D.2
  • 17
    • 0041452148 scopus 로고
    • The observed structures are acetylene, C≡C = 1.203(1) Å (Berry, R. J.; Harmony, M. D. Struct. Chem. 1990, 1, 49); propyne, C≡C = 1.204(1) A≡, C-C = 1.458 A≡ (LeGuennec, M.; Demaison, J.; Wlodarczak, G.; Marsden, C. J. J. Mol. Spectrosc. 1993, 160, 471). The MP2/6-31G* structures had acetylene, C≡C = 1.216 Å, propyne, C≡C = 1.220 A≡, C-C = 1.463 A≡.
    • (1993) J. Mol. Spectrosc. , vol.160 , pp. 471
    • LeGuennec, M.1    Demaison, J.2    Wlodarczak, G.3    Marsden, C.J.4
  • 19
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    • Adamo, C.1    Barone, V.2
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    • Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. 1996, B54, 16533.
    • (1996) Phys. Rev. , vol.B54 , pp. 16533
    • Perdew, J.P.1    Burke, K.2    Wang, Y.3
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    • Zilm, K. W.; Grant, D. M. J. Am. Chem. Soc. 1981, 103, 2913. Beeler, A. J.; Ordendt, A. M.; Grant, D. M.; Cutts, P., W.; Michl, J.; Zilm, K. W.; Downing, J. W.; Facelli, J. C.; Schindler, M. S.; Kutzelnigg, W. J. Am. Chem. Soc. 1984, 106, 7672.
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    • Zilm, K.W.1    Grant, D.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.