Condensed Matter


Spectroscopy and Dipole Moment of the Molecule C13h20beli2sesi Via Quantum Chemistry Using Ab Initio, Hartree-Fock Method in the Base Set CC-PVTZ and 6-311G** (3df, 3pd)

Authors: Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra

The work characterizes the electric dipole moment and the infrared spectrum of the molecule C13H20BeLi2SeSi. Calculations obtained in the ab initio RHF (Restrict Hartree-Fock) method, on the set of basis used indicate that the simulated molecule C13H20BeLi2SeSi features the structure polar-apolar-polar predominant. The set of basis used that have 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 length of the molecule C13H20BeLi2SeSi is of 15.799Å. The magnitude of the electric dipole moment |p| total obtained was p = 4.9771 Debye and p = 4.7936 Debye, perpendicular to the main axis of the molecule, for sets basis CC-pVTZ and 6-311**(3df,3pd), respectively. The infrared spectra for absorbance and transmittance and their wavenumber (cm-1) were obtained in the set of bases used. The infrared spectrum for Standard CC-pVTZ shows peaks in transmittance with Intensity (I), at wavenumber 1,125.44 cm-1, 1,940.70 cm-1, 2,094.82 cm-1, 2,178.43 cm-1, 2,613.99 cm-1 and transmittance 433.399 km/mol, 399.425 km/mol, 361.825 km/mol, 378.993 km/mol, 433.774 km/mol, respectively. While the infrared spectrum for Standard 6-311G**(3df, 3pd), shows peaks in transmittance, at wavelengths 1,114.83 cm-1, 1,936.81 cm-1, 2,081.49 cm-1, 2,163.23 cm-1, 2,595.24 cm-1 and transmittance 434.556 km/mol, 394.430 km/mol, 345.287 km/mol, 375.381 km/mol, 409.232 km/mol, respectively. It presents “fingerprint” between the intervals (680 cm-1 and 1,500 cm-1) and (3,250 cm-1 and 3,500 cm-1). The dipole moments CC-pTZV are 3.69% bigger than 6-311G** (3df, 3pd). As the bio-inorganic molecule C13H20BeLi2SeSi is the basis for a new creation of a bio-membrane, later calculations that challenge the current concepts of biomembrane should advance to such a purpose.

Comments: 9 Pages. Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. Spectroscopy and Dipole Moment of the Molecule C13H20BeLi2SeSi Via Quantum Chemistry Using Ab initio, Hartree-Fock Method in the Base Set CC-pVTZ and 6-311G*

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[v1] 2018-11-27 09:49:55

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