Yıl: 2020 Cilt: 41 Sayı: 2 Sayfa Aralığı: 344 - 350 Metin Dili: İngilizce DOI: 10.17776/csj.683463 İndeks Tarihi: 19-12-2020

Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes

Öz:
Modelling studies on some ExnBox Cyclophanes were performed at HF/6-31G(d) level.Structural properties are examined in detail. Density of state (DOS) spectrum and molecularorbital energy diagram of related compounds at ground state were calculated and contour plotsof significant molecular orbitals were investigated in detail. Some quantum chemicaldescriptors were calculated in the gas phase to examine the non-linear optical properties.Finally, UV-VIS spectrum of the mentioned compounds was calculated and examined in gasphase, toluene, chloroform, ethanol, methanol, 1,2-ethanediol, water and n-methylformamidemixture.As a result, EX2.2Box4+ was found as the best candidate to NLO applications.
Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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APA SAYIN K, Rezaeivala M (2020). Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. , 344 - 350. 10.17776/csj.683463
Chicago SAYIN Koray,Rezaeivala Majid Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. (2020): 344 - 350. 10.17776/csj.683463
MLA SAYIN Koray,Rezaeivala Majid Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. , 2020, ss.344 - 350. 10.17776/csj.683463
AMA SAYIN K,Rezaeivala M Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. . 2020; 344 - 350. 10.17776/csj.683463
Vancouver SAYIN K,Rezaeivala M Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. . 2020; 344 - 350. 10.17776/csj.683463
IEEE SAYIN K,Rezaeivala M "Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes." , ss.344 - 350, 2020. 10.17776/csj.683463
ISNAD SAYIN, Koray - Rezaeivala, Majid. "Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes". (2020), 344-350. https://doi.org/10.17776/csj.683463
APA SAYIN K, Rezaeivala M (2020). Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. Cumhuriyet Science Journal, 41(2), 344 - 350. 10.17776/csj.683463
Chicago SAYIN Koray,Rezaeivala Majid Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. Cumhuriyet Science Journal 41, no.2 (2020): 344 - 350. 10.17776/csj.683463
MLA SAYIN Koray,Rezaeivala Majid Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. Cumhuriyet Science Journal, vol.41, no.2, 2020, ss.344 - 350. 10.17776/csj.683463
AMA SAYIN K,Rezaeivala M Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. Cumhuriyet Science Journal. 2020; 41(2): 344 - 350. 10.17776/csj.683463
Vancouver SAYIN K,Rezaeivala M Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. Cumhuriyet Science Journal. 2020; 41(2): 344 - 350. 10.17776/csj.683463
IEEE SAYIN K,Rezaeivala M "Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes." Cumhuriyet Science Journal, 41, ss.344 - 350, 2020. 10.17776/csj.683463
ISNAD SAYIN, Koray - Rezaeivala, Majid. "Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes". Cumhuriyet Science Journal 41/2 (2020), 344-350. https://doi.org/10.17776/csj.683463