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Yıl 2020, , 138 - 145, 31.12.2020

Yeliz Ulaş

https://doi.org/10.32571/ijct.751001
Cited By: 2

Öz

Proje Numarası

KUAP(F)-2016/5

Kaynakça

  • 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.

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

Yıl 2020, , 138 - 145, 31.12.2020

Yeliz Ulaş

https://doi.org/10.32571/ijct.751001
Cited By: 2

Öz

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.

Anahtar Kelimeler

NBO NLO alkylaminophenol DFT

Destekleyen Kurum

Bursa Uludag University Scientific Research Projects Unit

Proje Numarası

KUAP(F)-2016/5

Kaynakça

  • 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.
Toplam 27 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Kimya Mühendisliği
Bölüm Makale
Yazarlar

Yeliz Ulaş 0000-0003-2038-1851

Proje Numarası KUAP(F)-2016/5
Yayımlanma Tarihi 31 Aralık 2020
Yayımlandığı Sayı Yıl 2020

Kaynak Göster

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. Aralık 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, sy. 2 (Aralık 2020): 138-45. https://doi.org/10.32571/ijct.751001.
EndNote Ulaş Y (01 Aralık 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., c. 4, sy. 2, ss. 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 (Aralık 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, c. 4, sy. 2, 2020, ss. 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.

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Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol
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https://doi.org/10.1142/S2737416521500150

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