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)
Journal Title: Archives of Organic and Inorganic Chemical Sciences - Year 2018, Vol 3, Issue 5
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.
Authors and Affiliations
Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra
Keywords
Related Articles
- EP ID EP603734
- DOI 10.32474/AOICS.2018.03.000171
- Views 46
- Downloads 0
Kinetic Isotherm Studies of Azo Dyes by Metallic Oxide Nanoparticles Adsorbent
We reported the synthesis of Cu4O3 nanoparticles fabricated by Camellia Sinensis (green tea) leaves extract as reducing and stabilizing agent and studied the azo dyes removal efficiency. The formation of copper oxide nan...
Antimicrobial Properties of Plants of Chungtia Village Used Customarily to Treat Skin Related Ailments: From Antimicrobial Screening to Isolation of Active Compounds
Ethno pharmacological relevance: Chungtia villagers of Nagaland, India, have a strong reliance on plants as medicines. Previous studies have shown that 31 Chungtia medicinal plants (and parts therein) used customarily fo...
Emerging Trends in Coordination Polymers and Metal-Organic Frameworks: Perspectives, Synthesis, Properties and Applications
Coordination polymers including metal-organic frameworks, clathrates and cyanometallates have recently gained significance as an important class of solid state materials. In this critical review, the diversity, classific...
Enhanced Arsenic Contents in Spring Water within the Engadine Valley (South-eastern Switzerland; Canton of Graubünden)
Enhanced arsenic contents were observed (at the Chemical laboratory of the Canton Graubunden in Chur) in the water of some mountainous springs of the Upper Engadine Valley in the vicinity the alpine resort of St. Moritz....
Metals Phytotoxicity Assessment and Phyto Maximum Allowable Concentration
Metals are significant environmental pollutants, and their toxicity is a problem of increasing significance for ecological, evolutionary, nutritional and environmental reasons Nagajyoti [1]; Bieby Voijant Tangahu [2]; Ma...