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Volumn 64, Issue 21, 1999, Pages 7707-7716

Computational measurement of steric effects: The size of organic substituents computed by ligand repulsive energies

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND;

EID: 0032742117     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo982405w     Document Type: Article
Times cited : (60)

References (96)
  • 46
    • 33847501422 scopus 로고
    • (e) Irayanitov, N. S. Abord. Khim. 1985, 11, 1181.
    • (1985) Khim. , vol.11 , pp. 1181
    • Abord, I.N.S.1
  • 76
    • 33847515757 scopus 로고    scopus 로고
    • Cerius2 is a comprehensive molecular modeling package distributed by MSI, San Diego, CA
    • Cerius2 is a comprehensive molecular modeling package distributed by MSI, San Diego, CA
  • 91
    • 33744650106 scopus 로고    scopus 로고
    • note
    • The SMART minimizer was first available in Cerius2 3.0. This minimizer first uses the steepest descent method to locate the approximate minimum and then switches to an adapted basis NewtonRaphson minimizer (first derivative method) and finally to the accurate truncated Newton method (combination of conjugate gradient and full Newton-Raphson second derivatives) to discard saddle points.
  • 92
    • 33847491485 scopus 로고    scopus 로고
    • submitted. ERCODE automates the calculation of £R with the methodology developed by Brown
    • Bubel, R. J.; Douglass, T. W.; White, D. P. J. Comput. Chem., submitted. ERCODE automates the calculation of £R with the methodology developed by Brown.
    • J. Comput. Chem.
    • Bubel, R.J.1    Douglass, T.W.2    White, D.P.3
  • 93
    • 33744712823 scopus 로고    scopus 로고
    • note
    • It should be noted that even though there is an increase in 7 kcal/mol for£'R(CHj) values upon adding methyl groups, this does not correspond to an increase in strain energy of 7 kcal/mol. Rather, the E'f^Clls) increase represents a scaled increase in repulsion between the substituent and methyl fragment.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.