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Paper Information

Journal:   JOURNAL OF COLOR SCIENCE AND TECHNOLOGY   spring 2018 , Volume 12 , Number 1 ; Page(s) 45 To 56.
 
Paper: 

DFT Study of Structure of Azo-Linked 4H-Pyran Dyes

 
 
Author(s):  NIKPASSAND M.*, Zare Fekri l., Helmi s.p.
 
* Department of Chemistry, Rasht Azad University, Rasht, Iran
 
Abstract: 
Pyran derivatives have attracted many chemists due to their various biological activities and pharmacological properties such as antiviral, antibacterial and anti-inflammatory activities. In recent years, various studies have been devoted to the synthesis of novel derivatives of these compounds and several protocols have been devised for their preparation. In this research, Density Functional Theory (DFT) calculations at the B3LYP level are used to optimize the geometry of azo-linked 4H-pyran dyes. In the continuation of our study, we were interested in evaluation of homoaromaticity of the selected compounds using Nucleus Independent Chemical Shift (NICS). The studies released that, the presence of various azo substitute in atom 2 or 3 of pyran ring, make little change in NICS values and the numbers of groups or the reach of groups to atom 4 of pyran ring, and decrease the NICS value. Also, the NICS values caused by compounds containing aryl azo bridge are more suitable than other bridges. The data related HOMO-LUMO gap, also, relatively, emphasized the data caused by NICS. . J. Color Sci. Tech. 12(2018), 45-56© . Institute for Color Science and Technology.
 
Keyword(s): Pyran,Nucleus independent chemical shift,Homoaromaticity,Density functional theory
 
 
References: 
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Citations: 
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+ Click to Cite.
APA: Copy

NIKPASSAND, M., & Zare Fekri, l., & Helmi, s. (2018). DFT Study of Structure of Azo-Linked 4H-Pyran Dyes. JOURNAL OF COLOR SCIENCE AND TECHNOLOGY, 12(1 ), 45-56. https://www.sid.ir/en/journal/ViewPaper.aspx?id=683902



Vancouver: Copy

NIKPASSAND M., Zare Fekri l., Helmi s.p.. DFT Study of Structure of Azo-Linked 4H-Pyran Dyes. JOURNAL OF COLOR SCIENCE AND TECHNOLOGY. 2018 [cited 2021December02];12(1 ):45-56. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=683902



IEEE: Copy

NIKPASSAND, M., Zare Fekri, l., Helmi, s., 2018. DFT Study of Structure of Azo-Linked 4H-Pyran Dyes. JOURNAL OF COLOR SCIENCE AND TECHNOLOGY, [online] 12(1 ), pp.45-56. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=683902.



 
 
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