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Volumn 102, Issue 10, 1998, Pages 1787-1796

A quantum mechanical and molecular mechanical method based on CM1A charges: Applications to solvent effects on organic equilibria and reactions

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EID: 4243723370     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980314x     Document Type: Article
Times cited : (116)

References (73)
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    • note
    • 3. 0.139, 3.56, and 0.395 for S, and -0.459, 2.93, and 0.280 for O. The geometrical parameters are r(C-S) = 1.80 Å, r(S-O) = 1.53 Å, ∠C-S-C = 97.4°, and ∠C-S-O = 106.75°. The model was fit to reproduce observed properties of DMSO at 25 °C.
  • 42
    • 0002513670 scopus 로고
    • Structure and Reactivity in Aqueous Solution; Cramer, C. J., Truhlar, D. G., Eds.; American Chemical Society: Washington, DC
    • (b) Severance, D. L.; Jorgensen, W. L. In Structure and Reactivity in Aqueous Solution; Cramer, C. J., Truhlar, D. G., Eds.; ACS Symposium Series 568: American Chemical Society: Washington, DC, 1994: pp 243-259.
    • (1994) ACS Symposium Series 568 , pp. 243-259
    • Severance, D.L.1    Jorgensen, W.L.2
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    • note
    • hyd of acetone and ethane are given in Table 3.
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    • Gotch, A.J.1    Zwier, T.S.2
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    • For recent reviews, see: (a) Gajewski, J. J. Acc. Chem. Res. 1997, 30, 219. (b) Ganem, B. Angew. Chem., Int. Ed. Engl. 1996, 35, 289.
    • (1997) Acc. Chem. Res. , vol.30 , pp. 219
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    • Ganem, B.1


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