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Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method
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نویسنده
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SAYIN Koray ,KARAKAŞ Duran
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منبع
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journal of new results in science - 2013 - شماره : 2 - صفحه:47 -53
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چکیده
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Nickel (ii) complexes of ortho-naphthaquinone semicarbazone and thiosemicarbazone were studied theoretically. [ni(nqsc)2] (1) and [ni(nqts)2] (2) complexes were synthesized and geometric parameters, vibrational frequencies and uv-vis spectrum of mentioned complexes were obtained by afrasiabi et al. in 2005 [1]. in this study, geometric parameters, vibrational spectrum, transition character (tc) analysis and uv-vis spectrum were calculated as theoretically.
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کلیدواژه
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DFT and TD-DFT method ,Nickel (II) ,naphthaquinone semicarbazone and thiosemicarbazone complexes
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آدرس
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Cumhuriyet University, Faculty of Science, Department of Chemistry, Turkey, Cumhuriyet University, Faculty of Science, Department of Chemistry, Turkey
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Authors
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