FT-IR vibrational spectrum and DFT : B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex: [Ni(GAA)(Ser)]

Ramos JM; Versiane O; Felcman J; Soto CAT

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FT-IR vibrational spectrum and DFT : B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex: [Ni(GAA)(Ser)]

机译：FT-IR振动光谱和DFT：胍基乙炔镍（II）配合物[Ni（GAA）（Ser）]的B3LYP / 6-31G结构及振动分析

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Vibrational assignment and structural determination for the guanidinoacetieserinenickel(II) complex have been made through DFT:B3LYP/6-31G calculations. A full discussion of the framework vibrational modes was done using as criteria the geometry study of distorted structures generated for the vibrational modes. Incidentally, the normal co-ordinate treatments have been made in order to clarify the assignments for the Ni(N)(2)(O)(2) structural fragment. The calculated DFT spectra in the high and low energy regions agree well with the observed ones. (C) 2006 Elsevier B.V. All rights reserved.

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2007年第4期|共9页
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Ramos JM; Versiane O; Felcman J; Soto CAT;
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正文语种 eng
中图分类分析化学;
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guanidinoacetieserinenickel(II) complex; structure and vibrational spectra; DFT : B3LYP/6-31G; NICKEL; ABSORPTION; NI(II);

机译：胍基乙酰胆碱镍（II）配合物;结构和振动光谱;DFT：B3LYP / 6-31G;NICKEL;吸收;NI（II）;

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机译：FT-IR振动光谱和DFT：胍基乙炔镍（II）配合物[Ni（GAA）（Ser）]的B3LYP / 6-31G结构及振动分析
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3. FT-IR vibrational spectrum and DFT : B3LYP/6-311G structure and vibrational analysis of bis-serinenickel(II) complex: [Ni(Ser)(2)] [J] . Ramos JM, Versiane O, Felcman J, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2007,第3a4期

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FT-IR vibrational spectrum and DFT : B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex: [Ni(GAA)(Ser)]

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