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Volumn 133, Issue 43, 2011, Pages 17172-17175

Isotope-induced desymmetrization can mimic isotopic perturbation of equilibria. on the symmetry of bromonium ions and hydrogen bonds

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC COUPLINGS; APROTIC SOLVENTS; DESYM-METRIZATION; EXPERIMENTAL OBSERVATION; ISOTOPIC SUBSTITUTION; PHTHALATES; SYMMETRICAL STRUCTURE; ZERO-POINT ENERGIES;

EID: 80055010574     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja2084288     Document Type: Article
Times cited : (34)

References (42)
  • 19
    • 0002572282 scopus 로고
    • Earlier work had reached the opposite conclusion but had been compromised by an unexpected isomerization as described in ref 5a
    • Earlier work had reached the opposite conclusion but had been compromised by an unexpected isomerization as described in ref 5a: Servis, K. L; Domenick, R. L. J. Am. Chem. Soc. 1985, 107, 7186
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 7186
    • Servis, K.L.1    Domenick, R.L.2
  • 28
    • 9644286821 scopus 로고    scopus 로고
    • The MPW1PW91/6-31+G* calculations were chosen because of their utility in NMR chemical shift calculations
    • The MPW1PW91/6-31+G* calculations were chosen because of their utility in NMR chemical shift calculations: Cimino, P.; Gomez,-Paloma, L.; Duca, D.; Riccio, R.; Bifulco, G. Magn. Reson. Chem. 2004, 42, S26-S33
    • (2004) Magn. Reson. Chem. , vol.42
    • Cimino, P.1    Gomez -Paloma, L.2    Duca, D.3    Riccio, R.4    Bifulco, G.5
  • 29
    • 70450206724 scopus 로고    scopus 로고
    • The anharmonic force constant and second-order perturbation theory geometry calculations employed default procedures in Gaussian 09: revision A.02; Gaussian, Inc. Wallingford, CT.
    • The anharmonic force constant and second-order perturbation theory geometry calculations employed default procedures in Gaussian 09: Frisch, M. J.; Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
    • (2009) Gaussian 09
    • Frisch, M.J.1
  • 34
    • 77952975114 scopus 로고    scopus 로고
    • For the use of quasiclassical trajectories to calculate the mean structures of small molecules, see
    • For the use of quasiclassical trajectories to calculate the mean structures of small molecules, see: Yamada, T.; Aida, M. J. Phys. Chem. A 2010, 114, 6273
    • (2010) J. Phys. Chem. A , vol.114 , pp. 6273
    • Yamada, T.1    Aida, M.2
  • 35
    • 50449096310 scopus 로고    scopus 로고
    • The magnitude and direction of effects of isotopic substitution on structure can change with temperature
    • The magnitude and direction of effects of isotopic substitution on structure can change with temperature: Dunitz, J. D.; Ibberson, R. M. Angew. Chem., Int. Ed. 2008, 47, 4208
    • (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 4208
    • Dunitz, J.D.1    Ibberson, R.M.2
  • 36
    • 1242266335 scopus 로고
    • 13C NMR chemical shift of 0.87 ± 0.15 and 0.88 ± 0.12 ppm for MPW1PW91/6-31+G* and MPW1PW91/6-31G* calculations, respectively. The experimental shift is 0.774 ppm. Alei, M., Jr.; Wageman, W. E. J. Chem. Phys. 1978, 68, 783
    • (1978) J. Chem. Phys. , vol.68 , pp. 783
    • Alei Jr., M.1    Wageman, W.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.