메뉴 건너뛰기




Volumn , Issue 7, 2001, Pages 1819-1827

Olefin epoxidation with transition metal η2-Peroxo complexes: The control of reactivity

Author keywords

Density functional calculations; Epoxidations; Peroxo complexes; Transition states

Indexed keywords

ACTIVATION ENERGY; DEGREES OF FREEDOM (MECHANICS); ETHYLENE; LIGANDS; OXYGEN; TRANSITION METALS; TUNGSTEN COMPOUNDS;

EID: 0034952630     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/1099-0682(200107)2001:7<1819::AID-EJIC1819>3.0.CO;2-K     Document Type: Article
Times cited : (48)

References (77)
  • 2
    • 85163240322 scopus 로고    scopus 로고
    • US 3.350.422, 1967; US 3.351.635, 1967
    • J. Koller, US 3.350.422, 1967; US 3.351.635, 1967.
    • Koller, J.1
  • 7
    • 0000270847 scopus 로고
    • (Eds.: A. Ohno, N. Furukawa), MYU, Tokyo
    • [4c] Y. Ishii, M. Ogawa, in Reviews on Hetcroatom Chemistry (Eds.: A. Ohno, N. Furukawa), MYU, Tokyo, 1990, vol. 3, p. 121;
    • (1990) Reviews on Hetcroatom Chemistry , vol.3 , pp. 121
    • Ishii, Y.1    Ogawa, M.2
  • 45
    • 85163237712 scopus 로고    scopus 로고
    • note
    • [16]).
  • 59
    • 85163239139 scopus 로고    scopus 로고
    • CDA 2.1, S. Dapprich, G. Frenking, Marburg, 1994. The program is available via ftp.chemie.uni-marburg.de/pub/cda
  • 61
    • 85163239376 scopus 로고    scopus 로고
    • note
    • [16]).
  • 66
    • 85163238609 scopus 로고    scopus 로고
    • PhD thesis, Würzburg University, Germany
    • [44a] G. Wahl, PhD thesis, Würzburg University, Germany, 1998.
    • (1998)
    • Wahl, G.1
  • 67
    • 85163239745 scopus 로고    scopus 로고
    • PhD thesis, Marburg University, Germany
    • [44b] D. Kleinhenz, PhD thesis, Marburg University, Germany, 2000.
    • (2000)
    • Kleinhenz, D.1
  • 68
    • 85163236696 scopus 로고    scopus 로고
    • note
    • Utilizing the STO-3G basis set instead of 6-31G* at the methyl moieties for geometry optimization and frequency calculation provides results of the subsequent total-energy calculation at the B3LYP/III+ level without loss of accuracy (see Table 5).
  • 73
    • 85163236570 scopus 로고    scopus 로고
    • note
    • Note that experimental free-enthalpy values might differ from the calculated energies. For instance, the coordination of an additional ligand L′ to the metal center is an isokinetic reaction, i.e. the entropic contribution to the free enthalpy partially compensates the enthalpic stabilization. Solvation effects were not explicitly taken into account in our study because the molecules are too large. Furthermore, there is a basis-set-superposition error (BSSE), which is, however, expected to be very small since diffuse basis functions have been employed for energy calculations.
  • 74
    • 85163239196 scopus 로고    scopus 로고
    • note
    • 3 is utilized and omitted the investigation of the latter isomer using the improved model.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.