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Volumn 48, Issue 9, 2009, Pages 4190-4200

Reduction chemistry of aryl- and alkyl-substituted bis(imino)pyridine iron dihalide compounds: Molecular and electronic structures of [(PDI)2Fe] derivatives

Author keywords

[No Author keywords available]

Indexed keywords

BROMIDE; IMINE; IRON DERIVATIVE; NITROGEN; PENTANE; PYRIDINE DERIVATIVE;

EID: 66149108466     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic801623m     Document Type: Article
Times cited : (73)

References (55)
  • 30
    • 66149083112 scopus 로고    scopus 로고
    • Calculations on (iPrAPDI)2Fe were also run with the COSMO package. Geometry optimization yielded d = 0.83 mm/s and AE = 1.222 mm/ s. Repeating the calculation with fixed coordinates from the experimentally determined X-ray structure, d = 0.78 mm/s and AE = 1.072 mm/s. While the calculations do not successfully reproduce the quadrupole splittings, we believe this has little impact on conclusions about the electronic structure of the bis(chelate) complexes.
    • Calculations on (iPrAPDI)2Fe were also run with the COSMO package. Geometry optimization yielded d = 0.83 mm/s and AE = 1.222 mm/ s. Repeating the calculation with fixed coordinates from the experimentally determined X-ray structure, d = 0.78 mm/s and AE = 1.072 mm/s. While the calculations do not successfully reproduce the quadrupole splittings, we believe this has little impact on conclusions about the electronic structure of the bis(chelate) complexes.
  • 38
    • 84868942079 scopus 로고    scopus 로고
    • available from, accessed Nov. 2008
    • Bill, E. julX, available from http://ewww.mpi-muelheim.mpg.de/bac/ logins/bill/julX-en.php (accessed Nov. 2008).
    • Bill, E. julX
  • 39
    • 66149091866 scopus 로고    scopus 로고
    • Neese, F. Orca, version 2.6, revision 4; Institut fur Physikalische und Theoretische Chemie, Universitat Bonn: Bonn, Germany, 2007
    • Neese, F. Orca, version 2.6, revision 4; Institut fur Physikalische und Theoretische Chemie, Universitat Bonn: Bonn, Germany, 2007.
  • 49
    • 22944484208 scopus 로고    scopus 로고
    • Eichkorn, K.; Treutler, O.; Ohm, H.; Haser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283.
    • Eichkorn, K.; Treutler, O.; (Ohm, H.; Haser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.