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Volumn 212, Issue 1, 2001, Pages 79-109

Deriving force field parameters for coordination complexes

Author keywords

Coordination chemistry; Force fields; Molecular mechanics; Parameterization; Transition metals

Indexed keywords

COORDINATION COMPOUND; METAL COMPLEX;

EID: 0035125739     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0010-8545(00)00296-4     Document Type: Article
Times cited : (91)

References (117)
  • 14
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    • P.v.R. Schleyer (Ed.), Wiley, Chichester
    • Froese, K. Morokuma, in: P.v.R. Schleyer (Ed.), Encyclopedia of Computational Chemistry, vol. 4, Wiley, Chichester, 1998, p. 1257.
    • (1998) Encyclopedia of Computational Chemistry , vol.4 , pp. 1257
    • Froese, K.M.1
  • 15
    • 0000293506 scopus 로고    scopus 로고
    • P.v.R. Schleyer (Ed.), Wiley, Chichester
    • J. Gao, in: P.v.R. Schleyer (Ed.), Encyclopedia of Computational Chemistry, vol. 4, Wiley, Chichester, 1998, p. 1257.
    • (1998) Encyclopedia of Computational Chemistry , vol.4 , pp. 1257
    • Gao, J.1
  • 29
    • 85069025615 scopus 로고    scopus 로고
    • http://bogense.chem.ou.dk/ ∼ ice/software.html; http://www.uni-heidelberg.de/institute/fak 12/AC/comba/MOMEC_General.htm; http://www.ccl.net/chemistry/index.shtml
    • Selected web-sites with links to application examples and force fields: http://compchem.dfh.dk/ ForceFields/index.html; http://bogense.chem.ou.dk/ ∼ ice/software.html; http://www.uni-heidelberg.de/institute/fak 12/AC/comba/MOMEC_General.htm; http://www.ccl.net/chemistry/index.shtml
  • 40
    • 85069032865 scopus 로고    scopus 로고
    • note
    • Exceptions are Urey-Bradley force fields and POS coordination models, which replace angle functions with (scaled) nonbonded interactions.
  • 67
    • 85069034302 scopus 로고    scopus 로고
    • note
    • This is the main reason why positions of hydrogens determined by X-ray should never be used as parameterization reference data. The electron density is low and frequently not centered at the nucleus.
  • 100
    • 0003461082 scopus 로고    scopus 로고
    • D.G. Truhlar, K. Morokuma (Eds.), Transition State Modeling for Catalysis, Chapter 13
    • P.-O. Norrby, In: D.G. Truhlar, K. Morokuma (Eds.), Transition State Modeling for Catalysis, Chapter 13, ACS Symposium Series No. 721, 1999, p. 163.
    • (1999) ACS Symposium Series No. 721 , pp. 163
    • Norrby, P.-O.1
  • 105
    • 85069017114 scopus 로고    scopus 로고
    • note
    • In the literature, the term 'merit function' has been employed. However, as the goal is to achieve a low value, the term 'penalty function' is more appropriate.
  • 106
    • 85069015784 scopus 로고    scopus 로고
    • note
    • Note that in Ref. [43], the definition of the penalty function differs from Eq. (15). The values used by the authors have been recalculated to fit the current definition. Also note that the authors increased the weight for second derivatives including two atoms in a 1,4-relationship. The relative values will of course depend in the measurement unit for each type of data.
  • 110
    • 85069016557 scopus 로고    scopus 로고
    • note
    • Note that parameters occurring in the same term in the force field (e.g. the reference length and force constant for the same bond) are strongly coupled. For such pairs, utilizing the complete form of Eq. (18) might be advantageous.
  • 113
    • 0000295654 scopus 로고
    • R. Mannhold, P. Krogsgaard-Larsen, H. Timmerman (Eds.), VCH, Weinheim
    • S. Wold, L. Eriksson, in: R. Mannhold, P. Krogsgaard-Larsen, H. Timmerman (Eds.), Chemometric Methods in Molecular Design, VCH, Weinheim, 1995, p. 309.
    • (1995) Chemometric Methods in Molecular Design , pp. 309
    • Wold, S.1    Eriksson, L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.