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Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels

Year 2018, , 1793 - 1798, 01.12.2018
https://doi.org/10.16984/saufenbilder.379170

Abstract

L-Arginin
yarı oksalat (LASO) [C6H15N4O2+.C2HO4-] molekülü sentezlendi ve IR ve 1H NMR ve 13C NMR
spektroskopisi P. Vasudevan ve diğerleri tarafından çalışıldı [1]. Bu
çalışmada, LASO molekülünün geometrik yapısını belirlemek için ilk olarak, LASO
molekülünün moleküler geometrik yapısı Gaussian programı ile hesaplandı. LASO
molekülünün teorik harmonik titreşim dalgaları hesaplandı ve hesaplanan bu
veriler deneysel veriler ile karşılaştırıldı. Deneysel veriler ile teorik
veriler uyumlu olarak gözlemlenmiştir. Dahası, LASO molekülü NMR spektrum
çalışmaları ile açıklandı. Son olarak, lineer olmayan optik (NLO) özelliklerin analizi,
sınır moleküler orbitalleri, moleküler yüzeyler ve Mulliken, APT and NBO popülasyonları
incelendi. Tüm teorik hesaplamalar yoğunluk fonksiyonel teori (DFT) ile B3LYP/6-311
++ G (d, p) ve HSEH1PBE/6-311 ++ G (d, p) seviyelerinde hesaplandı.

References

  • [1] P. Vasudevan vol. 106, pp. 210-215, 2013.l. 24, no. 6, pp 51–63, 2000. [2] Nagasuma R. vol. 54, pp. 257, 1998. [3] J Frisch, Gaussian 09, 2009. [4] GaussView, R. Dennington, 2009. [5] Becke, vol. 97, pp. 5649, 1994. [6] C. Lee, Phys. Rev. B, vol. 37, pp.785, 1988. [7] J. Heyd Vol. 121, pp. 1187, 2004. [8] J. Heyd Vol. 120, pp. 7274, 2004. [9] J. Heyd, Vol. 123, pp. 174101, 2005. [10] J. Heyd, Vol. 124, pp. 219906, 2006. [11] M. Frisch, Vol. 80, pp. 3265, 1984. [12] B. Foresman, Pittsburgh, PA, 1993. [13] A. Frish, Pittsburg, PA, 2001. [14] W. H. James, vol. 115, pp. 13783, 2011. [15] K. Fukui, vol. 218, pp. 747, 1982. [16] A. Cornelis Vol. 2, 1997. [17] D. Avci, vol. 111, pp. 130-147, 2011. [18] R. Pearson, vol. 83, pp. 8440, 1986. [19] R. Mulliken, vol. 23, pp. 1833, 1955. [20] A. Reed, R. B. Weinstock and F. Weinhold, J. Chem. Phys., vol. 83, pp. 735, 1985. [21] A. E. Reed and F. Weinhold, J. Chem. Phys., vol. 83, pp. 1736, 1985. [22] A. Reed, vol. 88, pp. 899, 1988. [23] C. Cramer, Wiley and Sons Ltd., 2004.
Year 2018, , 1793 - 1798, 01.12.2018
https://doi.org/10.16984/saufenbilder.379170

Abstract

References

  • [1] P. Vasudevan vol. 106, pp. 210-215, 2013.l. 24, no. 6, pp 51–63, 2000. [2] Nagasuma R. vol. 54, pp. 257, 1998. [3] J Frisch, Gaussian 09, 2009. [4] GaussView, R. Dennington, 2009. [5] Becke, vol. 97, pp. 5649, 1994. [6] C. Lee, Phys. Rev. B, vol. 37, pp.785, 1988. [7] J. Heyd Vol. 121, pp. 1187, 2004. [8] J. Heyd Vol. 120, pp. 7274, 2004. [9] J. Heyd, Vol. 123, pp. 174101, 2005. [10] J. Heyd, Vol. 124, pp. 219906, 2006. [11] M. Frisch, Vol. 80, pp. 3265, 1984. [12] B. Foresman, Pittsburgh, PA, 1993. [13] A. Frish, Pittsburg, PA, 2001. [14] W. H. James, vol. 115, pp. 13783, 2011. [15] K. Fukui, vol. 218, pp. 747, 1982. [16] A. Cornelis Vol. 2, 1997. [17] D. Avci, vol. 111, pp. 130-147, 2011. [18] R. Pearson, vol. 83, pp. 8440, 1986. [19] R. Mulliken, vol. 23, pp. 1833, 1955. [20] A. Reed, R. B. Weinstock and F. Weinhold, J. Chem. Phys., vol. 83, pp. 735, 1985. [21] A. E. Reed and F. Weinhold, J. Chem. Phys., vol. 83, pp. 1736, 1985. [22] A. Reed, vol. 88, pp. 899, 1988. [23] C. Cramer, Wiley and Sons Ltd., 2004.
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Details

Primary Language English
Subjects Metrology, Applied and Industrial Physics
Journal Section Research Articles
Authors

Hacer Pir

Publication Date December 1, 2018
Submission Date January 15, 2018
Acceptance Date May 10, 2018
Published in Issue Year 2018

Cite

APA Pir, H. (2018). Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels. Sakarya University Journal of Science, 22(6), 1793-1798. https://doi.org/10.16984/saufenbilder.379170
AMA Pir H. Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels. SAUJS. December 2018;22(6):1793-1798. doi:10.16984/saufenbilder.379170
Chicago Pir, Hacer. “Theoratical Calculations of LASO Molecule by Using DFT/B3LYP and DFT/HSEH1PBE Levels”. Sakarya University Journal of Science 22, no. 6 (December 2018): 1793-98. https://doi.org/10.16984/saufenbilder.379170.
EndNote Pir H (December 1, 2018) Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels. Sakarya University Journal of Science 22 6 1793–1798.
IEEE H. Pir, “Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels”, SAUJS, vol. 22, no. 6, pp. 1793–1798, 2018, doi: 10.16984/saufenbilder.379170.
ISNAD Pir, Hacer. “Theoratical Calculations of LASO Molecule by Using DFT/B3LYP and DFT/HSEH1PBE Levels”. Sakarya University Journal of Science 22/6 (December 2018), 1793-1798. https://doi.org/10.16984/saufenbilder.379170.
JAMA Pir H. Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels. SAUJS. 2018;22:1793–1798.
MLA Pir, Hacer. “Theoratical Calculations of LASO Molecule by Using DFT/B3LYP and DFT/HSEH1PBE Levels”. Sakarya University Journal of Science, vol. 22, no. 6, 2018, pp. 1793-8, doi:10.16984/saufenbilder.379170.
Vancouver Pir H. Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels. SAUJS. 2018;22(6):1793-8.

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