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Volumn 11, Issue 10, 2005, Pages 3113-3126

Organolanthanide-mediated Ring-Opening Ziegler Polymerization (ROZP) of methylenecycloalkanes: A theoretical mechanistic investigation of alternative mechanisms for chain initiation of the samarocene-promoted ROZP of 2-phenyl-1-methylenecyclopropane

Author keywords

Density functional calculations; Lantharydes; Reaction mechanisms; Regioselectivity; Ring opening polymerization

Indexed keywords

CATALYSTS; CHEMICAL BONDS; LANTHANUM; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYMERIZATION; POLYOLEFINS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; THERMODYNAMICS;

EID: 18744380708     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200401102     Document Type: Article
Times cited : (36)

References (80)
  • 16
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    • For the synthesis of MCPs, see: A. Brandi, A. Goti, Chem. Rev. 1998, 95, 589.
    • (1998) Chem. Rev. , vol.95 , pp. 589
    • Brandi, A.1    Goti, A.2
  • 23
    • 18744374545 scopus 로고    scopus 로고
    • note
    • c) typical reaction conditions for organolanthanide-catalyzed ring-opening polymerization of methylenecycloalkanes are 25°C in noncoordinating solvents (benzene, toluene, and pentane).
  • 44
    • 18744405960 scopus 로고    scopus 로고
    • note
    • c) As the specific details of the employed computational approach were not completely reported by these authors, we are not in the position to provide any explanation of the origin of the striking difference in the predicted energy profiles for the insertion and ring-opening steps between the present and past investigations. The BP86/SDD-TZVP energetics reported in the present study, however, were confirmed for each of the individual elementary processes at the B3LYP/SDD-TZVP level (see Supporting Information), so there is confidence that the energetic aspects herein are described adequately.
  • 64
    • 0001104791 scopus 로고    scopus 로고
    • (Ed.; P von R. Schleyer), Wiley, Chichester
    • b) A. Klamt, In Encyclopedia of Computational Chemistry, Vol. 1, (Ed.; P von R. Schleyer), Wiley, Chichester, 1998, pp. 604-615.
    • (1998) Encyclopedia of Computational Chemistry , vol.1 , pp. 604-615
    • Klamt, A.1
  • 70
    • 18744371800 scopus 로고    scopus 로고
    • For further details, see www.struked.de.
  • 79
    • 18744372090 scopus 로고    scopus 로고
    • note
    • This is indicated by examining the process in a linear transit approach, although we were not able to locate the corresponding transition state.
  • 80
    • 18744380603 scopus 로고    scopus 로고
    • note
    • -1) and mechanistic conclusions are not at all affected by the scaling factor.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.