The Creation of C13H20BeLi2SeSi. The Proposal of a Bio- Inorganic Molecule, Using Ab Initio Methods for The Genesis of a Nano Membrane
Journal Title: Archives of Organic and Inorganic Chemical Sciences - Year 2018, Vol 3, Issue 4
Abstract
The work is an evolution of research already begin and in development. Therefore, we can observe a part that has already been commented that presents the whole development of the research from its beginning. Preliminary bibliographic studies did not reveal any works with characteristics studied here. With this arrangement of atoms and employees with such goals. Going beyond with imagination using quantum chemistry in calculations to obtain probable one new bio-inorganic molecule, to the Genesis of a bioinorganic membrane with a combination of the elements Be, Li, Se, Si, C and H. After calculation a bio-inorganic seed molecule from the previous combination, it led to the search for a molecule that could carry the structure of a membrane. From simple molecular dynamics, through classical calculations, the structure of the molecule was stabilized. An advanced study of quantum chemistry using ab initio, HF (Hartree-Fock) method in various basis is applied and the expectation of the stabilization of the Genesis of this bio-inorganic was promising. The calculations made so far admit a seed molecule at this stage of the quantum calculations of the arrangement of the elements we have chosen, obtaining a highly reactive molecule with the shape polar-apolar-polar. Calculations obtained in the ab initio RHF method, on the set of bases used, indicate that the simulated molecule, C13H20BeLi2SeSi, is acceptable by quantum chemistry. Its structure has polarity at its ends, having the characteristic polar-apolar-polar. Even using a simple base set the polar-apolar-polar characteristic is predominant. The set of bases used that have the best compatible, more precise results are CC-pVTZ and 6-311G (3df, 3pd). In the CC-pVTZ base set, the charge density in relation to 6-311G (3df, 3pd) is 50% lower. The structure of the bio-inorganic seed molecule for a bio-membrane genesis that challenge the current concepts of a protective mantle structure of a cell such as bio-membrane to date is promising, challenging. Leaving to the biochemists their experimental synthesis
Authors and Affiliations
Ricardo Gobato, Alireza Heidari, Abhijit Mitra
Keywords
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- EP ID EP603675
- DOI 10.32474/AOICS.2018.03.000167
- Views 51
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