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New Nano-Molecule Kurumi and Raman Spectroscopy using ab initio, Hartree-Fock Method| Biomed Grid

Journal: American Journal of Biomedical Science & Research (Vol.2, No. 4)

Publication Date:

Authors : ;

Page : 143-148

Keywords : Biomembrane; CC-pVTZ; Hartree-Fock method; Nano-molecule Kurumi; Raman spectroscopy; 6-311G** (3df; 3pd); Biomed Grid;

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The work characterizes the Raman spectrum of the new nano-molecule C13H20BeLi2SeSi /C13H19BeLi2SeSi , nano-molecule Kurumi. Calculations obtained in the methods Restrict Hartree-Fock of the first principles (ab initio), on the set of basis used indicate that the simulated molecule C13H20BeLi2SeSi /C13H19BeLi2SeSi 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 C13H20BeLi2SeSi 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 should advance 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.

Last modified: 2019-05-28 14:14:14