scholarly journals Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]<sup>3-</sup> (M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study

2019 ◽  
Vol 09 (04) ◽  
pp. 317-332
Author(s):  
Mohammad A. Matin ◽  
Md. Abdur Rahman
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Structural And Electronic Properties

Theoretical Study on Structural and Electronic Properties of EDOT:SS Oligomers Complex

2015 ◽  
Vol 1131 ◽  
pp. 123-127
Author(s):  
Ampaiwan Marutaphan ◽  
Panida Lorwongtragool ◽  
Chatchawal Wongchoosuk
Keyword(s):  
Electronic Properties ◽  
Polymer Chain ◽  
Density Functional ◽  
Theoretical Study ◽  
Energy Gap ◽  
Average Distance ◽  
Geometry Optimization ◽  
Am1 Method ◽  
Structural And Electronic Properties ◽  
Binding Distance

In this paper, we have reported a theoretical study of the geometric and electronic structures of EDOT:SS oligomers based on semi-empirical Austin model1 (AM1) method and density functional theory at B3LYP/3-21G* level. The effects of polymer chain length of both EDOT and SS on structural and electronic properties including bond length, bond angle, binding distance, charge, the highest occupied orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and energy gap have been studied from the optimized oligomers which were built by varying repeating unit of monomer as n = 1, 2, 3 and 4. The results show that AM1 is not appropriate for geometry optimization of EDOT:SS system comparing to B3LYP/3-21G* level. The binding distance between H atom on EDOT and O atom on SS tends to close together with the average distance of 2.21 Å. The most positive charges locate at sulfur atoms on EDOT and EDOT:SS. The electrical conductivity of EDOT, SS and EDOT:SS increases when polymer chain is extended.

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