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)
[v1] 2017-01-28 13:52:43
Unique-IP document downloads: 7 times
Vixra.org is a pre-print repository rather than a journal. Articles hosted may not yet have been verified by peer-review and should be treated as preliminary. In particular, anything that appears to include financial or legal advice or proposed medical treatments should be treated with due caution. Vixra.org will not be responsible for any consequences of actions that result from any form of use of any documents on this website.
Add your own feedback and questions here:
You are equally welcome to be positive or negative about any paper but please be polite. If you are being critical you must mention at least one specific error, otherwise your comment will be deleted as unhelpful.