메뉴 건너뛰기




Volumn 43, Issue 4, 2003, Pages 1226-1230

Prediction of henry's law constants of triazine derived herbicides from quantum chemical continuum solvation models

Author keywords

[No Author keywords available]

Indexed keywords

NEMATOCIDES;

EID: 0042199083     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0256485     Document Type: Article
Times cited : (10)

References (15)
  • 1
    • 11744256643 scopus 로고
    • Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent
    • Tomasi, J.; Persico, M. Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. Chem. Rev. 1994, 94, 2027-2094.
    • (1994) Chem. Rev. , vol.94 , pp. 2027-2094
    • Tomasi, J.1    Persico, M.2
  • 2
    • 0031187388 scopus 로고    scopus 로고
    • Langevin dipoles model for ab initio calculations of chemical processes in solution: Parametrization and application to hydration free energies of neutral and ionic solutes and conformational analysis in aqueous solution
    • Florian, J.; Warshel A. Langevin dipoles model for ab initio calculations of chemical processes in solution: parametrization and application to hydration free energies of neutral and ionic solutes and conformational analysis in aqueous solution. J. Phys. Chem. B 1997, 101, 5583-5595.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 5583-5595
    • Florian, J.1    Warshel, A.2
  • 3
    • 2142813682 scopus 로고
    • Computer simulation of molecular dynamics: Methodology, applications, and perspectives in chemistry
    • Van Gunsteren, W. F.; Berendsen, H. J. C. Computer simulation of molecular dynamics: methodology, applications, and perspectives in chemistry. Angew. Chem., Int. Ed. Engl. 1990, 29, 992-1023
    • (1990) Angew. Chem., Int. Ed. Engl. , vol.29 , pp. 992-1023
    • Van Gunsteren, W.F.1    Berendsen, H.J.C.2
  • 4
    • 0029584358 scopus 로고
    • The meaning of component analysis: Decomposition of the free energy in terms of specific interactions
    • Boresch, S.; Karplus, M. The meaning of component analysis: decomposition of the free energy in terms of specific interactions. J. Mol. Biol. 1995, 254, 801-807.
    • (1995) J. Mol. Biol. , vol.254 , pp. 801-807
    • Boresch, S.1    Karplus, M.2
  • 5
    • 0036589108 scopus 로고    scopus 로고
    • On the calculation of Henry's law constants of Chlorinated benzenes in water from semiempirical quantum chemical methods
    • Delgado, E.J; Alderete, J. On the calculation of Henry's law constants of Chlorinated benzenes in water from semiempirical quantum chemical methods. J. Chem. Inf. Comput. Sci. 2002, 42, 559-563.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 559-563
    • Delgado, E.J.1    Alderete, J.2
  • 6
    • 0004074379 scopus 로고    scopus 로고
    • Hypercube, Inc.: 1115 NW 4th Street, Gainesville, EL 32601, U.S.A.
    • HYPERCHEM 7.0; Hypercube, Inc.: 1115 NW 4th Street, Gainesville, EL 32601, U.S.A., 2002.
    • (2002) HYPERCHEM 7.0
  • 7
    • 0004314823 scopus 로고
    • Semichem, 7128 Summit, Shawnee, KS 66216, U.S.A.
    • AMPAC 5.0; Semichem, 7128 Summit, Shawnee, KS 66216, U.S.A., 1994.
    • (1994) AMPAC 5.0
  • 9
    • 0003730993 scopus 로고
    • McGraw-Hill Kogakusha: Tokyo
    • Hine, J. Physical Organic Chemistry; McGraw-Hill Kogakusha: Tokyo, 1962; pp 92-93.
    • (1962) Physical Organic Chemistry , pp. 92-93
    • Hine, J.1
  • 10
    • 0003856787 scopus 로고
    • SRC Environmental Science Center: Syracuse, NY
    • Syracuse Research Corporation. Physical/Chemical Property Database (PHYSPROP); SRC Environmental Science Center: Syracuse, NY, 1994.
    • (1994) Physical/Chemical Property Database (PHYSPROP)
  • 12
    • 0000699233 scopus 로고    scopus 로고
    • The role of electrostatic effects in organic chemistry
    • Wiberg, K. B. The role of electrostatic effects in organic chemistry. J. Chem. Educ. 1996, 73, 1089-1095.
    • (1996) J. Chem. Educ. , vol.73 , pp. 1089-1095
    • Wiberg, K.B.1
  • 13
    • 0003395607 scopus 로고    scopus 로고
    • Theories and Models; John Wiley & Sons Ltd.: Chichester
    • Cramer, C. J. Essentials of Computational Chemistry. Theories and Models; John Wiley & Sons Ltd.: Chichester, 2002; p 141.
    • (2002) Essentials of Computational Chemistry , pp. 141
    • Cramer, C.J.1
  • 14
    • 0001321370 scopus 로고
    • QSPR: The correlation and quantitative prediction of chemical and physical properties from structure
    • Katritzky, A. R.; Lobanov, V. S.; Karelson, M. QSPR: the correlation and quantitative prediction of chemical and physical properties from structure. Chem. Soc. Rev. 1995, 24, 279-287.
    • (1995) Chem. Soc. Rev. , vol.24 , pp. 279-287
    • Katritzky, A.R.1    Lobanov, V.S.2    Karelson, M.3
  • 15
    • 0000087194 scopus 로고    scopus 로고
    • QSPR as a means of predicting and understanding chemical and physical properties in terms of structure
    • Katritzky, A. R.; Karelson, M.; Lobanov, V. S. QSPR as a means of predicting and understanding chemical and physical properties in terms of structure. Pure Appl. Chem. 1997, 69, 245-248.
    • (1997) Pure Appl. Chem. , vol.69 , pp. 245-248
    • Katritzky, A.R.1    Karelson, M.2    Lobanov, V.S.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.