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)

Volume 3 - Issue 5

Ricardo Gobato¹*, Marcia Regina Risso Gobato², Alireza Heidari³ and Abhijit Mitra⁴

Received: September 03, 2018;   Published: September 24, 2018

DOI: 10.32474/AOICS.2018.03.000171

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Abstract

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 bases used indicate that the simulated molecule C₁₃H₂₀BeLi₂SeSi features the structure polar-apolar-polar predominant. The set of bases 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 || 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 1,125.44cm^-1, 1,940.70cm^-1, 2,094.82cm^-1, 2,178.43cm^-1, 2,613.99cm^-1 and transmittance 433.399km/mol, 399.425km/mol, 361.825km/mol, 378.993km/ mol, 433.774km/mol, respectively. While the infrared spectrum for Standard 6-311G** (3df,3pd), shows peaks in transmittance, at wavelengths 1,114.83cm^-1, 1,936.81cm^-1, 2,081.49cm^-1, 2,163.23 cm^-1, 2,595.24cm^-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 (680cm- 1 and 1,500 cm^-1) and (3,250cm^-1 and 3,500cm^-1). The dipole moments CC-pTZV are 3.69% bigger than 6-311G (3df, 3pd). As the bioinorganic 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.

Keywords: Metals; Plants; Phyto Maximum Allowable Concentration; Assessment, Pollution; Phytotoxicity

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