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Research articles

ScienceAsia 37 (2011): 247-255 |doi: 10.2306/scienceasia1513-1874.2011.37.247

Fourier transform infrared spectrum: Vibrational assignments using density functional theory and natural bond orbital analysis of the bis(guanidoacetate)nickel(II) complex

Joanna M. Ramosa, Maurício T. de M. Cruza, Anilton C. Costa Jr.a,b, Otávio Versianeb, Claudio A. Téllez Sotoa,*

ABSTRACT:     Theoretical and experimental band assignments for the Fourier transform infrared spectrum of the [Ni(GAA)2]·2H2O (bis(guanidoacetate)nickel(II) complex) trans isomer has been made based on the DFT: B3LYP/6-311G(d,p) procedure, second derivative spectrum, and band deconvolution analysis. Bond orbital analysis was used to determine the effect of electronic delocalization involving Ni−O and Ni−N bonds and their neighbour groups. Also, natural bond orbital analysis was extended to Ni−O and Ni−N interactions, indicating in both cases that the sp2.01d1.01 Ni(II) hybridization is adequate for the planar structure around the Ni(II) cation. The calculated infrared spectrum, based on the proposed geometrical structure of the trans bis(guanidoacetate)nickel(II) complex without crystallization water, shows an excellent agreement with the experimental spectrum, and matches better than the calculated spectra for the [Ni(GAA)2] cis isomer. The calculated energy for the [Ni(GAA)2] trans isomer complex is 21.75 kcal/mol more stable than that of the cis isomer.

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a Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Morro do Valonguinho s/n, Niterói-Centro CEP 24210-150, RJ, Brazil
b Centro Federal de Educação Tecnológica de Química de Nilópolis (CEFETEQ) Unidade de Rio de Janeiro, Rio de Janeiro, RJ, Brazil

* Corresponding author, E-mail: tellez@vm.uff.br

Received 11 Jun 2010, Accepted 14 Jul 2011