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Volumn 45, Issue 9, 2006, Pages 3632-3638

Determination of the solution structures of melamine-based bis- and tris-macrocyclic ligand copper(II) complexes

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EID: 33646402919     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic052124o     Document Type: Article
Times cited : (29)

References (46)
  • 16
    • 33646391896 scopus 로고    scopus 로고
    • note
    • The optimization was carried out using B3LYP/6-31G*. The optimization with two axial water molecules did not find a stable minimum, but with only one axial water ligand, a minimum energy structure was found; the frequency calculations indicated that the optimized structure is a true minimum.
  • 18
    • 3042640517 scopus 로고    scopus 로고
    • Kaupp, M., Bühl, M., Malkin, V. G., Ed.; Wiley-VCH: Weinheim, Germany
    • Neese, F. In Calculation of NMR and EPR Parameters; Kaupp, M., Bühl, M., Malkin, V. G., Ed.; Wiley-VCH: Weinheim, Germany, 2004.
    • (2004) Calculation of NMR and EPR Parameters
    • Neese, F.1
  • 43
    • 33646416138 scopus 로고    scopus 로고
    • The Ahlrichs (2d2fg, 3p2df) polarization functions were obtained from the TurboMole basis set library under ftp.chemi.uni-karlsruhe.de/pub/basen. Sc-Zn: 2p functions from Watchers30 plus one f-function from the TurboMole library.
  • 44
    • 33646405414 scopus 로고    scopus 로고
    • The ORCA basis set CoreProp was used. This is based on the TurboMole DZ basis developed by Ahlrichs and co-workers and obtained from the basis set library under ftp.chemie.uni-karlsruhe.de/pub/basen.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.