Investigation of Electronic and Spectroscopic Properties of Ca-Phosphosilicate molecule by Quantum Programming

Yıl 2023, , 77 - 82, 21.06.2023

Hanifi Kebiroglu

https://doi.org/10.54565/jphcfum.1289545

Cited By: 1

Öz

Computational chemistry methods were used to explore the molecular and atomic characteristics of the Ca-Phosphosilicate molecule, known as BioGlass. In this spectroscopic investigation, the active portions of the molecule were calculated using the Hartree-Fock (HF) technique with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis (FMO)que with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis (FMO). The Fourier transform infrared (FTIR) spectroscopic technique was used to compute IR and FT-Raman. The structure of the molecules was established using nuclear magnetic resonance spectra. UV spectroscopy was used to establish the structure's region. The transition rates of density of state (DOS) were calculated. The charge distribution and molecular electrostatic potential (MEP) of a molecular system were identified.

Anahtar Kelimeler

HF, HOMO, LUMO, DOS, Ca-Phosphosilicate

Kaynakça

• Wefel, J.S., (2009). NovaMin: likely clinical success. Adv. Dent. Res. 21, 40-43.
• Vallittu, P., Boccaccini, A., Hupa, L., Watts, D., (2018). Bioactive dental materials Do they exist and what does bioactivity mean? Dent. Mater. 34, 693–694.
• Yoshimi Shioya and Mamoru Maeda (1986), Journal of The Electrochemical Society the Electrochemical Society, find out more Comparison of Phosphosilicate Glass Films Deposited by Three Different Chemical Vapor Deposition Methods, J. Electrochem. Soc. 133 1943
• L. R. Thompson, J. J. Rocca, K. Emery, P. K. Boyer, and G. J. Collins, (1983). "Electron beam assisted chemical vapor deposition of SiO2", Appl. Phys. Lett. 43, 777-779.
• Tóth, A.L., Puskás, J.É. (1980). Energy dispersive X-ray microanalysis of phosphosilicate glasses (PSG). Acta Physica 49, 133–140.
• Muz, İ. (2019). Structural And Electronıc Propertıes Of B6-Ncnhn (N=0-6) Serıes Upon The Substıtutıon Of Boron Atoms By The C-H Groups: A Densıty Functıonal Theory Study . Selçuk Üniversitesi Mühendislik, Bilim Ve Teknoloji Dergisi , 7 (2) , 467-477 . DOI: 10.15317/Scitech.2019.212
• Dennington R, Keith TA, Millam JM. (2009). GaussView 5.0.9
• M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, at al. Gaussian, Inc., Wallingford CT, 2009.
• Waide, D. T., Green, D. G., & Gribakin, G. F. (2020). BSHF: A program to solve the Hartree–Fock equations for arbitrary central potentials using a B-spline basis. Computer Physics Communications, 250, 107112. doi:10.1016/j.cpc.2019.107112.
• Shahab, S., Sheikhi, M., Filippovich, L., Anatol’evich, D. E., & Yahyaei, H. (2017). Quantum chemical modeling of new derivatives of (E,E)-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations. Journal of Molecular Structure, 1137, 335–348. doi:10.1016/j.molstruc.2017.02.056
• Kavitha, E., Sundaraganesan, G., & Sebastian, S. (2010). Molecular structure, vibrational spectroscopic and HOMO, LUMO studies of 4-nitroaniline by density functional method. Indian Journal of Pure and Applied Physics, 48, 20–30.
• Yeo, B.C., Kim, D., Kim, C. et al. (2019). Pattern Learning Electronic Density of States. Sci Rep 9, 5879.
• Dou, J., Dawuti, W., Zheng, X., Zhu, Y., Lin, R., Lü, G., & Zhang, Y. (2023). Rapid discrimination of Brucellosis in sheep using serum Fourier transform infrared spectroscopy combined with PCA-LDA algorithm. Photodiagnosis and Photodynamic Therapy, 42, 103567.
• Shah, K. C., Shah, M. B., Solanki, S. J., Makwana, V. D., Sureja, D. K., Gajjar, A. K., … Dhameliya, T. M. (2023). Recent advancements and applications of Raman spectroscopy in pharmaceutical analysis. Journal of Molecular Structure, 1278, 134914.
• Naveen Kumar, M. S., Gupta, G., Kumar, V., Jagannathan, N. R., Sinha, S., Mewar, S., & Kumar, P. (2022). Differentiation between sepsis survivors and sepsis non-survivors through blood serum metabolomics: A proton nuclear magnetic resonance spectroscopy (NMR) study. Magnetic Resonance Imaging, 89, 49–57.
• Bothwell, J. H. F., & Griffin, J. L. (2011). An introduction to biological nuclear magnetic resonance spectroscopy. Biological Reviews, 86(2), 493–510.
• D. Sharma , S.N. Tiwari , (2016). Comparative computational analysis of electronic structure, MEP surface and vibrational assignments of a nematic liquid crystal: 4-n-methyl-4 ́-cyanobiphenyl J. Mol. Liq. 214 128–135.
• P. Politzer and J. S. Murray, (2017). σ-Hole Interactions: Perspectives and Misconceptions, Crystals 7, 212.
• J.M. Campanario , E. Bronchalo , M.A. Hidalgo, (1994). An Effective Approach for Teaching Intermolecular Interactions , J. Chem. Educ. 71 761–766 .