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

Yıl 2020, Cilt: 4 Sayı: 2, 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.