Quantum Computational Chemistry and Optoelectronic Properties of a New Synthesis Organic Compound
DOI:
https://doi.org/10.29356/jmcs.v68i3.1946Keywords:
13C NMR, 1H NMR, FTIR, UV-visible spectrum, C16H13N3O3S2Abstract
Abstract. For useful photovoltaic technology applications, organic materials with interesting electrical and optoelectronic properties are in great demand. Research on synthetic small organic molecules has gained great attraction for their potential applications in low-cost, ultra-thin and flexible commodities. They are also expected to play a transformative role in life today. 4-((2-hydroxy benzylidene) amino)-N-(thiazol-2-yl) benzenesulfonamide produced by using many important identification tools such as 13C NMR, 1H NMR, FTIR and UV-visible spectrum. In this study, there are some parameters such as band gap energy, refractive index, reflectivity, dielectric constant, electrical and optical conductivity to find suitable applications such as solar cells and photovoltaics. Based on quantum computational chemistry, HOMO, LUMO, band gap energy, ionization energy, softness, hardness, electronegativity, electrophilicity, nucleophilicity, electron transfer and back donation energy were calculated by using DFT at the (B3LYP/6-311++G(d, p)) level.
Resumen. Para la aplicación útil en tecnologías fotovoltaicas se requiere de materiales orgánicos con propiedades eléctricas y optoelectrónicas específicas. La investigación de moléculas orgánicas pequeñas ha ganado interés por sus aplicaciones potenciales como materias primas ultradelgadas y flexibles. También se espera que jueguen un papel transformador en la vida cotidiana. Se estudió el 4-((2-hidroxibencilidén) amino)-N-(thiazol-2-il) bencénesulfonamida con varias espectroscopías tales como 13C NMR, 1H NMR, FTIR y UV-visible. Para la aplicación de estos compuestos en celdas solares y dispositivos fotovoltaícos es necesario conocer parámetros como la brecha o gap de energía, el índice de refracción, la constante dieléctrica, y las conductividades eléctricas y ópticas. Utilizando la DFT con la metodología B3LYP/6-311++G(d, p), se calcularon las siguientes propiedades: energías del HOMO y LUMO, brecha (gap) HOMO-LUMO, primer potencial de ionización, blandura, dureza, electronegatividad, electrofilicidad, nucleofilicidad, transferencia electrónica y retrodonación.
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References
Forrest, S.R. IEEE J. Sel. Top. Quantum Electron. 2000, 6, 1072-1083. DOI: https://doi.org/10.1109/2944.902156. DOI: https://doi.org/10.1109/2944.902156
Yakuphanoglu, F.; Şenkal, B. J. Phys. Chem. C. 2007, 111, 1840-1846. DOI: https://doi.org/10.1021/jp0653050. DOI: https://doi.org/10.1021/jp0653050
Yao, L.; Rahmanudin, A.; Guijarro, N.; Sivula, K. Adv. Energy Mater. 2018, 8, 1802585. DOI: https://doi.org/10.1002/aenm.201802585. DOI: https://doi.org/10.1002/aenm.201802585
Qadr, H.M. At. Indones. 2020, 46, 47-51. DOI: https://doi.org/10.17146/aij.2020.923. DOI: https://doi.org/10.17146/aij.2020.923
Liu, C.; Cheng, Y.-B.; Ge, Z. Chem. Soc. Rev. 2020, 49, 1653-1687. DOI: https://doi.org/10.1039/C9CS00711C. DOI: https://doi.org/10.1039/C9CS00711C
Qadr, H.M. Russ. J. Non-Ferr. 2021, 62, 561-567. DOI: https://doi.org/10.3103/S1067821221050096. DOI: https://doi.org/10.3103/S1067821221050096
Brabec, C.J.; Sariciftci, N.S.; Hummelen, J.C. Adv. Funct. Mater. 2001, 11, 15-26. DOI: https://doi.org/10.1002/1616-3028(200102)11:1%3C15::AID-ADFM15%3E3.0.CO;2-A. DOI: https://doi.org/10.1002/1616-3028(200102)11:1<15::AID-ADFM15>3.3.CO;2-1
Dennler, G.; Sariciftci, N.S. Proc. IEEE. 2005, 93, 1429-1439. DOI: https://doi.org/10.1109/JPROC.2005.851491. DOI: https://doi.org/10.1109/JPROC.2005.851491
Nakano, K.; Tajima, K. Adv. Mater. 2017, 29, 1603269. DOI: https://doi.org/10.1002/adma.201603269. DOI: https://doi.org/10.1002/adma.201603269
Mamand, D.M.; Qadr, H.M. Corros. Rev. 2023, 41, 427-441. DOI: https://doi.org/10.1515/corrrev-2022-0085. DOI: https://doi.org/10.1515/corrrev-2022-0085
Ozpineci, B.; Tolbert, L.M. in: Comparison of wide-bandgap semiconductors for power electronics applications, United States. Department of Energy, 2004. DOI: https://doi.org/10.2172/885849
Elasser, A.; Chow, T.P. Proc. IEEE. 2002, 90, 969-986. DOI: https://doi.org/10.1109/JPROC.2002.1021562. DOI: https://doi.org/10.1109/JPROC.2002.1021562
Mamand, D.M.; Anwer, T.M.K.; Qadr, H.M. J. Indian Chem. Soc. 2023, 100, 101018. DOI: https://doi.org/10.1016/j.jics.2023.101018. DOI: https://doi.org/10.1016/j.jics.2023.101018
Iacopi, F.; Van Hove, M.; Charles, M.; Endo, K. Mrs Bull. 2015, 40, 390-395. DOI: https://doi.org/10.1557/mrs.2015.71. DOI: https://doi.org/10.1557/mrs.2015.71
Neudeck, P.G.; Okojie, R.S.; Chen, L.-Y. Proc. IEEE. 2002, 90, 1065-1076. DOI: https://doi.org/10.1109/JPROC.2002.1021571. DOI: https://doi.org/10.1109/JPROC.2002.1021571
Reich, B.; Hakim, E.B. Microelectron. Reliab. 1976, 15, 29-33. DOI: https://doi.org/10.1016/0026-2714(76)90138-4. DOI: https://doi.org/10.1016/0026-2714(76)90138-4
Torres, R.A.; Dai, H.; Lee, W.; Jahns, T.M.; Sarlioglu, B. in: 2018 IEEE Transportation Electrification Conference and Expo (ITEC), IEEE, 2018, 1002-1008.
Shi, J.; Zhang, J.; Yang, L.; Qu, M.; Qi, D.-C.; Zhang, K.H. Adv. Mater. 2021, 33, 2006230. DOI: https://doi.org/10.1002/adma.202006230. DOI: https://doi.org/10.1002/adma.202006230
Nunn, W.; Truttmann, T.K.; Jalan, B. J. Mater. Res. 2021, 1-19. DOI: https://doi.org/10.1557/s43578-021-00377-1. DOI: https://doi.org/10.1557/s43578-021-00377-1
Wang, P.; Xiao, H.; Duan, C.; Wen, B.; Li, Z. Polym. Degrad. Stab. 2020, 173, 109078. DOI: https://doi.org/10.1016/j.polymdegradstab.2020.109078. DOI: https://doi.org/10.1016/j.polymdegradstab.2020.109078
Gündüz, M.G.; Tahir, M.N.; Armaković, S.; Koçak, C.Ö.; Armaković, S.J. J. Mol. Struct. 2019, 1186, 39-49. DOI: https://doi.org/10.1016/j.molstruc.2019.03.010. DOI: https://doi.org/10.1016/j.molstruc.2019.03.010
Aziz, D.M.; Azeez, H.J. J. Mol. Struct. 2020, 1222, 128904. DOI: https://doi.org/10.1016/j.molstruc.2020.128904. DOI: https://doi.org/10.1016/j.molstruc.2020.128904
Hussein, M.; Nasir, E.; Al-Aarajiy, A. Int. J. Thin Film Sci. Tec. 2012, 1, 71-76.
Ajayaghosh, A. Chem. Soc. Rev. 2003, 32, 181-191. DOI: https://doi.org/10.1039/B204251G. DOI: https://doi.org/10.1039/B204251G
Mamand, D.M.; Anwer, T.M.K.; Qadr, H.M. Oxid. Commun. 2022, 45, 600-627.
Mamand, D.M.; Qadr, H.M. Prot. Met. Phys. Chem. 2021, 57, 943-953. DOI: https://doi.org/10.1134/S207020512105018X. DOI: https://doi.org/10.1134/S207020512105018X
Orek, C.; Gündüz, B.; Kaygili, O.; Bulut, N. Chem. Phys. Lett. 2017, 678, 130-138. DOI: https://doi.org/10.1016/j.cplett.2017.04.050. DOI: https://doi.org/10.1016/j.cplett.2017.04.050
Sassi, M.; Oueslati, A.; Moutia, N.; Khirouni, K.; Gargouri, M. Ionics. 2017, 23, 847-855. DOI: https://doi.org/10.1007/s11581-016-1903-y. DOI: https://doi.org/10.1007/s11581-016-1903-y
Mamand, D.M.; Qadr, H.M. Russ. J. Phys. Chem. A. 2022, 96, 2155-2165. DOI: https://doi.org/10.1134/S0036024422100193. DOI: https://doi.org/10.1134/S0036024422100193
Epstein, R.; Sheik-Bahae, M.; Hehlen, M. in: Science and Applications of Laser Cooling of Solids., Wiley. 2009. DOI: https://doi.org/10.1002/9783527628049, DOI: https://doi.org/10.1002/9783527628049
Turan, N.; Kaya, E.; Gündüz, B.; Çolak, N.; Körkoca, H. Fibers Polym. 2012, 13, 415-424. DOI: https://doi.org/10.1007/s12221-012-0415-2, DOI: https://doi.org/10.1007/s12221-012-0415-2
Tripathy, S. Opt. Mater. 2015, 46, 240-246. DOI: https://doi.org/10.1016/j.optmat.2015.04.026. DOI: https://doi.org/10.1016/j.optmat.2015.04.026
Brust, D.; Phillips, J.; Bassani, F. Phys. Rev. Lett. 1962, 9, 94. DOI: https://doi.org/10.1103/PhysRevLett.9.94. DOI: https://doi.org/10.1103/PhysRevLett.9.94
Mamand, D.M.; Anwer, T.M.K.; Qadr, H.M.; Mussa, C.H. Russ. J. Gen. Chem. 2022, 92, 1827-1838. DOI: https://doi.org/10.1134/S1070363222090249. DOI: https://doi.org/10.1134/S1070363222090249
Silveira, F.; Kurcbart, S. EPL. 2010, 90, 44004. DOI: https://doi.org/10.1209/0295-5075/90/44004. DOI: https://doi.org/10.1209/0295-5075/90/44004
Akinlami, J.; Olateju, I. in: Semicond. phys. quantum electron. optoelectron. 2012, 281-284.
Qadr, H.M.; Mamand, D.M. Azerbaijan Chem. J. 2023, 19-29. DOI: https://doi.org/10.32737/0005-2531-2023-2-19-29. DOI: https://doi.org/10.32737/0005-2531-2023-2-19-29
Gebhard, F. in: The Mott Metal-Insulator Transition. 1997, 1-48. DOI: https://doi.org/10.1007/3-540-14858-2_1. DOI: https://doi.org/10.1007/3-540-14858-2_1
Bade, W.L. J. Chem. Phys. 1957, 27, 1280-1284. DOI: https://doi.org/10.1063/1.1743991. DOI: https://doi.org/10.1063/1.1743991
Rajkumar, M.; Saravanabhavan, M.; Chandramohan, A. Opt. Mater. 2017, 72, 247-256. DOI: https://doi.org/10.1016/j.optmat.2017.06.011. DOI: https://doi.org/10.1016/j.optmat.2017.06.011
Koops, C. Phys. Rev. 1951, 83, 121. DOI: https://doi.org/10.1103/PhysRev.83.121. DOI: https://doi.org/10.1103/PhysRev.83.121
Qadr, H.M.; Mamand, D.M. J. Bio- Tribo-Corros. 2021, 7, 140. DOI: https://doi.org/10.1007/s40735-021-00566-9. DOI: https://doi.org/10.1007/s40735-021-00566-9
Mamand, D.M.; Qadr, H.M. Him. Fiz. Tehnol. Poverhni. 2023, 14, 159-172. DOI: http://jnas.nbuv.gov.ua/article/UJRN-0001412158. DOI: https://doi.org/10.15407/hftp14.02.159
Erdoğan, Ş.; Safi, Z.S.; Kaya, S.; Işın, D.Ö.; Guo, L.; Kaya, C. J. Mol. Struct. 2017, 1134, 751-761. DOI: https://doi.org/10.1016/j.molstruc.2017.01.037. DOI: https://doi.org/10.1016/j.molstruc.2017.01.037
Pearson, R.G. PNAS. 1986, 83, 8440-8441. DOI: https://doi.org/10.1073/pnas.83.22.8440. DOI: https://doi.org/10.1073/pnas.83.22.8440
Mamand, D.M.; Awla, A.H.; Anwer, T.M.K.; Qadr, H.M. Chim. Techno Acta. 2022, 9, 20229203. DOI: https://doi.org/10.15826/chimtech.2022.9.2.03. DOI: https://doi.org/10.15826/chimtech.2022.9.2.03
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