About: Electronic states and infrared spectroscopy of Ni- and Co-phthalocyanines: neutral and oxidized forms.     Goto   Sponge   NotDistinct   Permalink

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  • Quantum chemical calculations reproduced the experimental infrared spectra ofNiPc, NiPc(AsF6)(0.5), CoPc, and CoPc(AsF6)(0.5). The agreement in the changes of line intensities supports the ligand-centered oxidation in both NiPc(AsF6)(0.5) and CoPc(AsF6)(0.5) Whereas, electron configurations of NiPc and NiPc+ as well as CoPc represent standard cases, i.e., they can be taken as a closed-shell and open-shell system, respectively, the electron configurattion of CoPc+ must be taken as an open-shell system to get an agreement of theoretical and experimental infrared spectra..
  • Quantum chemical calculations reproduced the experimental infrared spectra ofNiPc, NiPc(AsF6)(0.5), CoPc, and CoPc(AsF6)(0.5). The agreement in the changes of line intensities supports the ligand-centered oxidation in both NiPc(AsF6)(0.5) and CoPc(AsF6)(0.5) Whereas, electron configurations of NiPc and NiPc+ as well as CoPc represent standard cases, i.e., they can be taken as a closed-shell and open-shell system, respectively, the electron configurattion of CoPc+ must be taken as an open-shell system to get an agreement of theoretical and experimental infrared spectra.. (en)
Title
  • Electronic states and infrared spectroscopy of Ni- and Co-phthalocyanines: neutral and oxidized forms.
  • Electronic states and infrared spectroscopy of Ni- and Co-phthalocyanines: neutral and oxidized forms. (en)
skos:prefLabel
  • Electronic states and infrared spectroscopy of Ni- and Co-phthalocyanines: neutral and oxidized forms.
  • Electronic states and infrared spectroscopy of Ni- and Co-phthalocyanines: neutral and oxidized forms. (en)
skos:notation
  • RIV/61389013:_____/02:55033132!RIV/2004/AV0/A55004/N
http://linked.open.../vavai/riv/strany
  • 556;562
http://linked.open...avai/riv/aktivita
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  • P(KSK4050111)
http://linked.open...iv/cisloPeriodika
  • 9-10
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  • 644795
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  • RIV/61389013:_____/02:55033132
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  • infrared spectra; oxidation; atomic charges (en)
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  • FR - Francouzská republika
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  • [38787F9685D6]
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  • Journal of Porphyrins and Phthalocyanines
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http://linked.open...v/svazekPeriodika
  • 6
http://linked.open...iv/tvurceVysledku
  • Nešpůrek, Stanislav
  • Toman, Petr
  • Yakushi, K.
issn
  • 1088-4246
number of pages
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