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Volumn 110, Issue 32, 2006, Pages 9949-9958

Effect of ring substitution on the S-H bond dissociation enthalpies of thiophenols. An experimental and computational study

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; DISSOCIATION; ENTHALPY; HYDROGEN BONDS; SUBSTITUTION REACTIONS;

EID: 33748551991     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062781h     Document Type: Article
Times cited : (26)

References (68)
  • 6
    • 33748535196 scopus 로고
    • Fischer, H., Hellwege, K.-H., Eds.; Springer-Verlag: Berlin, Germany
    • 33S are 10.23 and 14.75 G, respectively, see: Landolt-Bömstein New Series: II; Fischer, H., Hellwege, K.-H., Eds.; Springer-Verlag: Berlin, Germany, 1979; Vol. 9, Part c2. From these constants, it can be calculated that 0.62% of the unpaired electron is located in the 2s orbital of oxygen and 1.52% in the 3s orbital of sulfur.
    • (1979) Landolt-Bömstein New Series: II , vol.9 , Issue.2 PART C
  • 20
    • 33748529082 scopus 로고    scopus 로고
    • Manuscript in preparation
    • In a separate paper, we will detail the chemistry of phenylthiols under these conditions. Mulder, P.; Mozenson, O.; Ingold, K. U. Manuscript in preparation.
    • Mulder, P.1    Mozenson, O.2    Ingold, K.U.3
  • 27
    • 33748533272 scopus 로고    scopus 로고
    • note
    • -1,
  • 29
    • 33748520674 scopus 로고    scopus 로고
    • http://webbook.nist.gov.
  • 30
    • 0003552265 scopus 로고
    • Cox, J. D., Wagman, D. D., Medvedev, V. A., Eds.; Hemisphere: New York
    • CODATA Key Values for Thermodynamics; Cox, J. D., Wagman, D. D., Medvedev, V. A., Eds.; Hemisphere: New York, 1989.
    • (1989) CODATA Key Values for Thermodynamics
  • 44
    • 0036008634 scopus 로고    scopus 로고
    • NBO population analysis performed with the use of the NBO program, Version 3.1, link 606, Gaussian 98W
    • Kapustin, E. G.; Bzhezovsky, V. M.; Yagupolskii, L. M. J. Fluorine Chem. 2002, 113, 227-237. NBO population analysis performed with the use of the NBO program, Version 3.1, link 606, Gaussian 98W.
    • (2002) J. Fluorine Chem. , vol.113 , pp. 227-237
    • Kapustin, E.G.1    Bzhezovsky, V.M.2    Yagupolskii, L.M.3
  • 45
    • 33748531942 scopus 로고    scopus 로고
    • Mfassi, Z. B., Ed.;Wiley: New York
    • (a) Ito, O. In S-Centered Radicals; Mfassi, Z. B., Ed.;Wiley: New York, 1999; p 210.
    • (1999) S-centered Radicals , pp. 210
    • Ito, O.1
  • 47
    • 33748534590 scopus 로고    scopus 로고
    • note
    • 2, using B3LYP/6-31G(d,p)// B3LYP/6-31G(d,p).
  • 48
    • 33748576372 scopus 로고    scopus 로고
    • note
    • ., the spin density actually becomes less, i.e., the double bond character of the C-S bond increases. Moreover they show that in the phenylthiyl radical the spin is not localized exclusively on sulfur (see also ref 4b).
  • 54
    • 0038489885 scopus 로고
    • Revised by Jeffery, G. H., Bassett, J., Mendham, J., Denney, R. C.; Longman Scientific & Technical: London, UK
    • Vogel A. I. Vogel's Textbook of Quantitative Chemical Analysis, 5th ed.; Revised by Jeffery, G. H., Bassett, J., Mendham, J., Denney, R. C.; Longman Scientific & Technical: London, UK, 1991.
    • (1991) Vogel's Textbook of Quantitative Chemical Analysis, 5th Ed.
    • Vogel, A.I.1
  • 56
    • 0011854613 scopus 로고
    • Sunner, S., Månsson, M., Eds.; Pergamon Press: London, UK, Chapter 3
    • (b) Mosselman, C.; Churney K. L. In Experimental Chemical Thermodynamics; Sunner, S., Månsson, M., Eds.; Pergamon Press: London, UK, 1979; Vol. 1, Chapter 3.
    • (1979) Experimental Chemical Thermodynamics , vol.1
    • Mosselman, C.1    Churney, K.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.