Research Article
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Year 2020, Volume: 4 Issue: 2, 138 - 145, 31.12.2020
https://doi.org/10.32571/ijct.751001

Abstract

Project Number

KUAP(F)-2016/5

References

  • 1. Wang, R.; Xu, J.. Arkivoc 2010, 2010 (9), 293-299.
  • 2. Ulaş, Y.; Özkan, A. İ.; Tolan, V. Eur. J. Sci.Technol. 2019, 16, 701-706.
  • 3. Ulaş, Y. Eur. J. Sci. Technol. 2019, 16, 242-246.
  • 4. Doan, P.; Anufrieva, O.; Yli-Harja, O.; Kandhavelu,
  • 5. M. Eur. J. Pharmacol. 2018, 820, 229-234.
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  • 18. Mathammal, R.; Sudha, N.; Guru Prasad, L.; Ganga, N.; Krishnakumar, V. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 2015, 137, 740-748.
  • 19. Subashini, K.; Govindarajan, R.; Surendran, R.; Mukund, K.; Periandy, S. J. Mol. Struct. 2016, 1125, 576-591.
  • 20. Pir, H.; Günay, N.; Avci, D.; Atalay, Y. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 2012, 96, 916-924.
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  • 22. Balachandran, V.; Parimala, K.. Spectrochim. Acta- Part A Mol. Biomol. Spectrosc. 2013, 102, 30-51.
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  • 25. Pandey, M.; Muthu, S.; Nanje Gowda, N. M. J. Mol. Struct. 2017, 1130, 511-521.
  • 26. Uludağ, N.; Serdaroğlu, G. J. Mol. Struct. 2018, 1155, 548-560.
  • 27. Küçük, İ.; Kaya, Y. J. Inno Sci. Eng; 2018; 2 (2), 81-96.
  • 28. Kucuk, I.; Kaya, Y.; Kaya, A. A. J. Mol. Struct. 2017, 1139, 308-318.

Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

Year 2020, Volume: 4 Issue: 2, 138 - 145, 31.12.2020
https://doi.org/10.32571/ijct.751001

Abstract

All electronic properties of 2-(Azepan-1-yl (naphthalen-1-yl) methyl) phenol compound were investigated using the density functional theory (DFT) B3LYP method and 6-311 G(d, p) set. Natural bond orbital (NBO) analysis was used to learn the intermolecular and intermolecular binding interaction. Electron distribution was determined by natural population analysis. Nonlinear optical properties (dipole moment μ, polarizability α, and hyperpolarizability ) were investigated to determine the optical properties of the compound. Also, the effect of temperature on thermodynamic parameters (capacity, molar entropy, enthalpy) was reported.

Supporting Institution

Bursa Uludag University Scientific Research Projects Unit

Project Number

KUAP(F)-2016/5

References

  • 1. Wang, R.; Xu, J.. Arkivoc 2010, 2010 (9), 293-299.
  • 2. Ulaş, Y.; Özkan, A. İ.; Tolan, V. Eur. J. Sci.Technol. 2019, 16, 701-706.
  • 3. Ulaş, Y. Eur. J. Sci. Technol. 2019, 16, 242-246.
  • 4. Doan, P.; Anufrieva, O.; Yli-Harja, O.; Kandhavelu,
  • 5. M. Eur. J. Pharmacol. 2018, 820, 229-234.
  • 6. Doan, P.; Nguyen, T.; Yli-Harja, O.; Kandhavelu, M.; Yli-Harja, O.; Doan, P.; Nguyen, T.; Yli-Harja, O.; Candeias, N. R. Eur. J. Pharm. Sci. 2017, 107, 208–216.
  • 7. Neto, Í.; Andrade, J.; Fernandes, A. S.; Pinto Reis, C.; Salunke, J. K.; Priimagi, A.; Candeias, N. R.; Rijo, P. ChemMedChem 2016, 11, 2015-2023.
  • 8. Ulaş, Y. Eur. J. Sci. Technol. 2020, 18, 574-582.
  • 9. Becke, A. D. Phys. Rev. A 1988, 38 (6), 3098-3100.
  • 10. Eryilmaz, S.; Gül, M.; Kozak, Z.; Inkaya, E. Acta Phys. Pol. A 2017, 132 (3), 738-741.
  • 11. Theivarasu, C.; Murugesan, R. Int. J. Chem. Sci 2016, 14 (4), 2029-2050.
  • 12. Gladis Anitha, E.; Joseph Vedhagiri, S.; Parimala, K. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 2015, 140, 544-562.
  • 13. Demircioǧlu, Z.; Albayrak, Ç.; Büyükgüngör, O. J. Mol. Struct. 2014, 1065–1066 (1), 210-222.
  • 14. Prasad, M. V. S.; Chaitanya, K.; UdayaSri, N.; Veeraiah, V. J. Mol. Struct. 2013, 1047, 216-228. 15. Soliman, S. M. J. Mol. Struct. 2013, 1048, 308-320.
  • 16. Govindarajan, M.; Karabacak, M. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 2012, 96, 421-435.
  • 17. Gültekin, Z.; Demircioğlu, Z.; Frey, W.; Büyükgüngör, O. A J. Mol. Struct. 2020, 1199, 126970-126988.
  • 18. Mathammal, R.; Sudha, N.; Guru Prasad, L.; Ganga, N.; Krishnakumar, V. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 2015, 137, 740-748.
  • 19. Subashini, K.; Govindarajan, R.; Surendran, R.; Mukund, K.; Periandy, S. J. Mol. Struct. 2016, 1125, 576-591.
  • 20. Pir, H.; Günay, N.; Avci, D.; Atalay, Y. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 2012, 96, 916-924.
  • 21. Sharma, K.; Melavanki, R.; Patil, S. S.; Kusanur, R.; Patil, N. R.; Shelar, V. M. J. Mol. Struct. 2019, 1181, 474-487.
  • 22. Balachandran, V.; Parimala, K.. Spectrochim. Acta- Part A Mol. Biomol. Spectrosc. 2013, 102, 30-51.
  • 23. Nalini, H.; Vincent, V. C.; Bakiyaraj, G.; Kirubavathi, K.; Selvaraju, K. Physica B :. Phys. B Phys. Condens. Matter 2020, 592, 412245.
  • 24. Sylaja, B.; Gunasekaran, S.; Srinivasan, S. Optik (Stuttg). 2016, 127 (12), 5055-5064.
  • 25. Pandey, M.; Muthu, S.; Nanje Gowda, N. M. J. Mol. Struct. 2017, 1130, 511-521.
  • 26. Uludağ, N.; Serdaroğlu, G. J. Mol. Struct. 2018, 1155, 548-560.
  • 27. Küçük, İ.; Kaya, Y. J. Inno Sci. Eng; 2018; 2 (2), 81-96.
  • 28. Kucuk, I.; Kaya, Y.; Kaya, A. A. J. Mol. Struct. 2017, 1139, 308-318.
There are 27 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Articles
Authors

Yeliz Ulaş 0000-0003-2038-1851

Project Number KUAP(F)-2016/5
Publication Date December 31, 2020
Published in Issue Year 2020 Volume: 4 Issue: 2

Cite

APA Ulaş, Y. (2020). Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. International Journal of Chemistry and Technology, 4(2), 138-145. https://doi.org/10.32571/ijct.751001
AMA Ulaş Y. Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. Int. J. Chem. Technol. December 2020;4(2):138-145. doi:10.32571/ijct.751001
Chicago Ulaş, Yeliz. “Natural Bond Orbital (NBO) Population Analysis and Non-Linear Optical (NLO) Properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol”. International Journal of Chemistry and Technology 4, no. 2 (December 2020): 138-45. https://doi.org/10.32571/ijct.751001.
EndNote Ulaş Y (December 1, 2020) Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. International Journal of Chemistry and Technology 4 2 138–145.
IEEE Y. Ulaş, “Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol”, Int. J. Chem. Technol., vol. 4, no. 2, pp. 138–145, 2020, doi: 10.32571/ijct.751001.
ISNAD Ulaş, Yeliz. “Natural Bond Orbital (NBO) Population Analysis and Non-Linear Optical (NLO) Properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol”. International Journal of Chemistry and Technology 4/2 (December 2020), 138-145. https://doi.org/10.32571/ijct.751001.
JAMA Ulaş Y. Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. Int. J. Chem. Technol. 2020;4:138–145.
MLA Ulaş, Yeliz. “Natural Bond Orbital (NBO) Population Analysis and Non-Linear Optical (NLO) Properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol”. International Journal of Chemistry and Technology, vol. 4, no. 2, 2020, pp. 138-45, doi:10.32571/ijct.751001.
Vancouver Ulaş Y. Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol. Int. J. Chem. Technol. 2020;4(2):138-45.