Condensed Matter


Estudo Computacional do Phenalenyl (Computational Study of Phenalenyl)

Authors: Ricardo Gobato, Marilene Turini Piccinato, Eduardo Di Mauro, André Tsutomu Ota, M. F. Costa

Phenalenyl or perinaphthenyl (C13H9) is an organic component that can be used as a spin probe. One of the co-authors characterized the phenalenyl experimentally through the technique of electronic resonance spin (EPR). When the temperature is less than 250 C, the EPR signal disappears because dimerization occurs through a chemical bond eliminating the unpaired spin. In the middle also degradation occurs due to oxidation. In this work we present the results of the geometry optimization calculations obtained through the method of the functional density (DFT) / B3LYP in the base 6-311+G(2d, p), with load -1 and multiplicity 3. The best results, compared with The experimental data, spin densities and hyperfine coupling constants were obtained using the base 6-311+G(3df,3pd), with loads varying from -1 to 1.

Comments: 1 Page. Panel presented the First Brazilian School of Bioinformatics (EBB-2008), from August 25 to 28, 2008, at the Federal University of ABC (UFABC)

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[v1] 2017-01-28 13:52:43

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