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Volumn 63, Issue 15, 1998, Pages 4947-4953

A Priori Prediction of Substituent and Solvent Effects in the Basicity of Nitriles

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EID: 84961974221     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo972354n     Document Type: Article
Times cited : (26)

References (58)
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  • 4
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    • (1992) The Chemistry of Heterocyclic Compounds, Vol. 24. Fused Pyrimidines , vol.24
    • Warner, J.C.1
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    • (1979) Advances in Organic Chemistry , vol.9 , Issue.2 PART , pp. 527
    • Yanagida, S.1    Okahara, M.2    Komori, S.3
  • 23
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    • note
    • 3CN. The variations were very small: 0.6 kcal/mol for the thermal and zero-point energy and 0.8 eu for the entropy. It is clear that such variations can be neglected in a qualitative study like that reported here.
  • 25
    • 84962419463 scopus 로고    scopus 로고
    • Molecular Electrostatic Potential. Concepts and Applications
    • Murray, J. S., Sen, K., Eds.; Elsevier Science B.V.: Amsterdam
    • (b) Orozco, M.; Luque, F. J. In Molecular Electrostatic Potential. Concepts and Applications. Theoretical and Computational Chemistry; Murray, J. S., Sen, K., Eds.; Elsevier Science B.V.: Amsterdam, 1996; Vol. 3, pp 181-218.
    • (1996) Theoretical and Computational Chemistry , vol.3 , pp. 181-218
    • Orozco, M.1    Luque, F.J.2
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    • Smith, D. A., Ed.; American Chemical Society: Washington, DC
    • Keith, T. A.; Frisch, M. J. Modeling the Hydrogen Bond; Smith, D. A., Ed.; American Chemical Society: Washington, DC, 1994; p 22.
    • (1994) Modeling the Hydrogen Bond , pp. 22
    • Keith, T.A.1    Frisch, M.J.2
  • 47
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    • Department of Chemistry, University of Toronto, Toronto, Canada. Modified by: Cammi, R.; Bonaccorsi, R.; Tomasi, J. University of Pisa, Pisa, Italy, 1987. Modified by: Luque, F. J.; Orozco, M. University of Barcelona, Barcelona, Spain
    • Peterson, M.; Poirier, R. MonsterGauss, Department of Chemistry, University of Toronto, Toronto, Canada. Modified by: Cammi, R.; Bonaccorsi, R.; Tomasi, J. University of Pisa, Pisa, Italy, 1987. Modified by: Luque, F. J.; Orozco, M. University of Barcelona, Barcelona, Spain, 1995.
    • (1995) MonsterGauss
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    • note
    • 3CN in water using geometries optimized in solution using the SCI - PCM and UAHF models (HF/6-31G(d) level). The differences between the results with and without geometry optimization in solution were around 0.9 kcal/ mol (more negative if geometry was reoptimized in solution). Negligible differences were found between the results obtained after geometry optimization with the SCI-PCM and UAHF algorithms.
  • 57
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.