Condensed Matter


Attenuated Total Reflection-Fourier Transform Infrared (Atr-Ftir) Spectroscopy Study of the Nano Molecule C 13 H 20 Beli 2 Sesi Using ab Initio and Hartree-Fock Methods in the Basis Set RHF/CC-PVTZ and RHF/6-311G** (3df, 3pd): an Experimental Challenge to

Authors: Ricardo Gobat, Marcia Regina Risso Gobato, Alireza Heidari

The work characterizes the ATR-FTIR spectroscopy of the nano molecule C13H20BeLi2SeSi. Calculations obtained in the ab initio restrict Hartree-Fock method, on basis set was used to indicate that the simulated molecule C13H20BeLi2SeSi features the structure polar-apolar-polar predominant. The basis set which was used that includes RHF/CC-pVTZ and RHF/6-311G** (3df, 3pd). In the RHF/CC-pVTZ basis set, charge density in relation to RHF/6-311G** (3df, 3pd) is 50% lower. The length of the molecule C13H20BeLi2SeSi is f 15.799 (Å). The ATR-FTIR spectrum was calculated for indicating the characteristic of the nano molecule and their frequency (cm-1) were obtained in the basis set was used. The highest for ATR-FTIR scattering activities peaks are in the frequency 3.348 (cm-1) with 7.107609729 (Å4/amu) and 2.163 (cm-1) with 8.902805583 (Å4/amu) for RHF/CC-pVTZ and RHF/6-311G** (3df, 3pd), respectively. As the bio-inorganic molecule C13H20BeLi2SeSi is the basis set for a new creation of a biomembrane, later calculations that challenge the current concepts of biomembrane should advance to such a purpose.

Comments: 26 Pages. Chemistry Reports , 1-26, 2019. DOI: 10.26524/cr1911

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[v1] 2019-09-05 13:28:10

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