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Volumn 4, Issue 23, 2002, Pages 5716-5729

Interaction of bifunctional carbonyl and phosphoryl ligands with M3+ lanthanide cations: How strong is the bidentate effect? The role of ligand size and counterions investigated by quantum mechanics

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDE; AMIDE; CARBONYL DERIVATIVE; CATION; CHLORINE; EUROPIUM; LANTHANIDE; LIGAND; METAL; NITRATE; PHOSPHORUS DERIVATIVE; YTTERBIUM;

EID: 0036435014     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b207177k     Document Type: Article
Times cited : (33)

References (72)
  • 23
    • 0000370032 scopus 로고
    • ed. R. W. Taft, John Wiley & Sons, New York
    • R. W. Taft, in Physical Organic Chemistry, ed. R. W. Taft, John Wiley & Sons, New York, 1983, pp. 247.
    • (1983) Physical Organic Chemistry , pp. 247
    • Taft, R.W.1
  • 44
    • 0011630676 scopus 로고    scopus 로고
    • note
    • It should be noted that the conclusions drawn from these energy results do not always parallel those drawn from the structural parameters: with n = 1 the average Eu-O distances are about 0.01 A Å shorter for AcA than for AccA ligands, whereas with n = 3 or 4, they are longer (by 0.01 and 0.02 Å, respectively). This may be indicative of other effects (e.g. ligand-ligand repulsions) on the properties of the M-L bonds which may differ by as much as 0.1 Å for a given ligand (Figure S5†) as in related solid state structures. Thus, small changes in structural parameters should not be overinterpreted.
  • 47
    • 0011682606 scopus 로고    scopus 로고
    • note
    • mono/bi difference should be larger. However, as mentioned above, no energy minimum could be located for its monodentate form.
  • 53
    • 0011617121 scopus 로고    scopus 로고
    • note
    • 3·PccP. See Tables S4 and S5†.
  • 54
    • 0011617122 scopus 로고    scopus 로고
    • note
    • vib.
  • 56
    • 0011629903 scopus 로고    scopus 로고
    • note
    • 52 This binding mode change is in keeping with the enhanced steric crowding from the anions in the first coordination sphere.
  • 65
    • 0011620091 scopus 로고    scopus 로고
    • note
    • Other discussions, based on MM2 derived force field calculations can be found in refs. 17 and 66-68. It should be noted that the latter model steric effects with van der Waals contributions only (without electrostatics) and are fitted to condensed phase data and structures, implicitly assuming that the metal coordination properties are determined by the nature of the first coordination shell only.
  • 70
    • 0037042130 scopus 로고    scopus 로고
    • A. L. Derepas, J. M. Soudan, V. Brenner, J. P. Dognon and P. Millié, J. Comput. Chem., 2002, 23, 1013. See also recent MD result on water clusters with ions: E. Brodskaya, A. P. Lyubartsev and A. Laaksonen, J. Chem. Phys., 2002, 116, 7879.
    • (2002) J. Chem. Phys. , vol.116 , pp. 7879
    • Brodskaya, E.1    Lyubartsev, A.P.2    Laaksonen, A.3
  • 71
    • 0040485413 scopus 로고    scopus 로고
    • ed. G. Lumetta, R. Rogers and A. Gopalan, American Chemical Society, Washington DC
    • V. Böhmer, in Calixarenes for Separation, ACS Symp. Ser. 757, ed. G. Lumetta, R. Rogers and A. Gopalan, American Chemical Society, Washington DC, 2000, pp. 135.
    • (2000) Calixarenes for Separation, ACS Symp. Ser. , vol.757 , pp. 135
    • Böhmer, V.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.