Condensed Matter


New Nano-Molecule Kurumi and Raman Spectroscopy Using ab Initio, Hartree-Fock Method

Authors: Ricardo Gobato

btained in the methods Restrict Hartree-Fock of thfirst principles (ab initio), on the set of basis used indicate that the simulated molecule C 13 H 20 BeLi 2 SeSi/C 13 H 19 BeLi2SeSi features the structure polar-apolar-polar predominant. The set of basis used that have are correlation consistent polarized Triple-zeta (CC-pVTZ) and Pople’s basis sets six gaussian functions in the shell, three double zeta Gaussian functions, Slater type orbitals with polarization function (6-311G** (3df, 3pd)). In the CC-pVTZ base set, the charge density in relation to 6-311G** (3df, 3pd) is 50% lower. The length of the molecule C13H 20BeLi2SeSi is of 15.799Å. The Raman spectrum was calculated indicating the characteristic of the nano-molecule and their frequency (cm-1) were obtained in the set of bases used. The highest for Raman scattering activities peaks are in the frequency 3,348cm-1 with 7.107609729 Å4/amu and 2,163 cm-1 with 8.902805583 Å4/amu, for CC-pVTZ and 6-311G** (3df, 3pd), respectively. As the bio-inorganic molecule C13H20BeLi2SeSi is the basis for a new creation of a biomembrane, later calculations that challenge the current concepts of biomembrane shouldadvance to such a purpose. The new nano-molecule Kurumi is well characterize computationally. As its scientific name 3-lithio-3-(6-{3-selena-8-beryllatricyclo [²,⁴] oct-6-en-2-yl} hexyl) -1-sila-2-lithacyclopropane

Comments: 6 Pages. Ricardo Gobato. New Nano-Molecule Kurumi and Raman Spectroscopy using ab initio, Hartree-Fock Method. Am J Biomed Sci & Res. 2019 - 2(4). AJBSR.MS.ID.000594. DOI: 10.34297/AJBSR.2019.02.000594

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[v1] 2019-09-05 13:33:51

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