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

Koray Sayın; Majid Rezaeıvala

doi:10.17776/csj.683463

EN

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

Abstract

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 molecular orbital energy diagram of related compounds at ground state were calculated and contour plots of significant molecular orbitals were investigated in detail. Some quantum chemical descriptors 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 gas phase, toluene, chloroform, ethanol, methanol, 1,2-ethanediol, water and n-methylformamide-mixture. As a result, EX2.2Box4+ was found as the best candidate to NLO applications.

Keywords

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Koray Sayın ^*
0000-0001-6648-5010
Türkiye

Majid Rezaeıvala
0000-0002-4516-4055
Iran

Publication Date

June 25, 2020

Submission Date

February 2, 2020

Acceptance Date

May 6, 2020

Published in Issue

Year 2020 Volume: 41 Number: 2

DOI

https://doi.org/10.17776/csj.683463

IZ

https://izlik.org/JA27UA23GU

Cite

RIS / Bibtex

APA

Sayın, K., & Rezaeıvala, M. (2020). Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes. Cumhuriyet Science Journal, 41(2), 344-350. https://doi.org/10.17776/csj.683463

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Journal of Molecular Structure

https://doi.org/10.1016/j.molstruc.2021.132286

Öz

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

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Novel antioxidant quinoxaline derivative: Synthesis, crystal structure, theoretical studies, antidiabetic activity and molecular docking study

Determination of Structural, Spectral, Computational and OLED Properties of Ex2.2Box2+ Cyclophane and Its Derivatives: Experimental and Computational Study