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)

Ricardo Gobato; Marcia Regina Risso Gobato; Alireza Heidari; Abhijit Mitra

doi:doi:10.11648/j.ajqcms.20180201.12

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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)

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

Published in American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 2, Issue 1)

Received: 24 July 2018 Accepted: 3 September 2018 Published: 4 October 2018

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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 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 || 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.

Published in	American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 2, Issue 1)
DOI	10.11648/j.ajqcms.20180201.12
Page(s)	9-17
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2018. Published by Science Publishing Group

Keywords

6-311G** (3df, 3pd), Biomembrane, CC-pTZV, Dipole Moment, Infrared Spectra, Restrict Hartree-Fock

References

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Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. (2018). 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). American Journal of Quantum Chemistry and Molecular Spectroscopy, 2(1), 9-17. https://doi.org/10.11648/j.ajqcms.20180201.12

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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** (3df, 3pd). Am. J. Quantum Chem. Mol. Spectrosc. 2018, 2(1), 9-17. doi: 10.11648/j.ajqcms.20180201.12

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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** (3df, 3pd). Am J Quantum Chem Mol Spectrosc. 2018;2(1):9-17. doi: 10.11648/j.ajqcms.20180201.12

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@article{10.11648/j.ajqcms.20180201.12,
  author = {Ricardo Gobato and Marcia Regina Risso Gobato and Alireza Heidari and Abhijit Mitra},
  title = {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 = {American Journal of Quantum Chemistry and Molecular Spectroscopy},
  volume = {2},
  number = {1},
  pages = {9-17},
  doi = {10.11648/j.ajqcms.20180201.12},
  url = {https://doi.org/10.11648/j.ajqcms.20180201.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajqcms.20180201.12},
  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 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 || 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.},
 year = {2018}
}

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TY  - JOUR
T1  - 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)
AU  - Ricardo Gobato
AU  - Marcia Regina Risso Gobato
AU  - Alireza Heidari
AU  - Abhijit Mitra
Y1  - 2018/10/04
PY  - 2018
N1  - https://doi.org/10.11648/j.ajqcms.20180201.12
DO  - 10.11648/j.ajqcms.20180201.12
T2  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JF  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JO  - American Journal of Quantum Chemistry and Molecular Spectroscopy
SP  - 9
EP  - 17
PB  - Science Publishing Group
SN  - 2994-7308
UR  - https://doi.org/10.11648/j.ajqcms.20180201.12
AB  - 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 || 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.
VL  - 2
IS  - 1
ER  -

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Author Information

Ricardo Gobato

Laboratory of Biophysics and Molecular Modeling Genesis, State Secretariat for Education of Parana, Bela Vista do Paraiso, Brazil
Marcia Regina Risso Gobato

Seedling Growth Laboratory, Green Land Landscaping and Gardening, Bela Vista do Paraiso, Brazil
Alireza Heidari

Faculty of Chemistry, California South University, Irvine, USA
Abhijit Mitra

Department of Marine Science, University of Calcutta, West Bengal, India

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Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari, Abhijit Mitra. (2018). 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). American Journal of Quantum Chemistry and Molecular Spectroscopy, 2(1), 9-17. https://doi.org/10.11648/j.ajqcms.20180201.12

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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** (3df, 3pd). Am. J. Quantum Chem. Mol. Spectrosc. 2018, 2(1), 9-17. doi: 10.11648/j.ajqcms.20180201.12

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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** (3df, 3pd). Am J Quantum Chem Mol Spectrosc. 2018;2(1):9-17. doi: 10.11648/j.ajqcms.20180201.12

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@article{10.11648/j.ajqcms.20180201.12,
  author = {Ricardo Gobato and Marcia Regina Risso Gobato and Alireza Heidari and Abhijit Mitra},
  title = {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 = {American Journal of Quantum Chemistry and Molecular Spectroscopy},
  volume = {2},
  number = {1},
  pages = {9-17},
  doi = {10.11648/j.ajqcms.20180201.12},
  url = {https://doi.org/10.11648/j.ajqcms.20180201.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajqcms.20180201.12},
  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 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 || 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.},
 year = {2018}
}

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TY  - JOUR
T1  - 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)
AU  - Ricardo Gobato
AU  - Marcia Regina Risso Gobato
AU  - Alireza Heidari
AU  - Abhijit Mitra
Y1  - 2018/10/04
PY  - 2018
N1  - https://doi.org/10.11648/j.ajqcms.20180201.12
DO  - 10.11648/j.ajqcms.20180201.12
T2  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JF  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JO  - American Journal of Quantum Chemistry and Molecular Spectroscopy
SP  - 9
EP  - 17
PB  - Science Publishing Group
SN  - 2994-7308
UR  - https://doi.org/10.11648/j.ajqcms.20180201.12
AB  - 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 || 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.
VL  - 2
IS  - 1
ER  -

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