Structures and Electronic Spectroscopy of Rhodium-Based Complexes: a Theoretical Study on Promising Optical Materials

2011 ◽  
Vol 284-286 ◽  
pp. 2288-2291
Author(s):  
Yuan Ru Guo ◽  
Qing Jiang Pan
Keyword(s):  
Photocatalytic Activity ◽  
Lower Energy ◽  
Optical Materials ◽  
Theoretical Study ◽  
Electronic Spectroscopy ◽  
Bidentate Ligand ◽  
Structural Description ◽  
Td Dft ◽  
Lower Energy Region ◽  
Fine Tune

A series of rhodium-based complexes were explored theoretically to understand their application in optical materials and potential photocatalytic activity. Better structural description of [RhAu(CNH)2(PH2CH2PH2)2]2+ (1) were achieved with the ab initio MP2, XαVWN, and SVWN methods. To fine-tune the electronic spectroscopy, two analogues of 1 were taken into account by varying its Au metal center and bridging bidentate ligand. The experimental spectra were well reproduced by our TD-DFT calculations. It was shown that the lowest-energy absorption of homobimetallic Rh-Rh complex occurs in lower-energy region than those of heterobimetallic Rh-Au complexes.

Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes

2008 ◽  
Vol 587-588 ◽  
pp. 608-612
Author(s):  
M. Carreira ◽  
António Estevao Candeias ◽  
A. Manhita ◽  
C.T. Costa ◽  
P.J. Mendes ◽  
...  
Keyword(s):  
Optical Properties ◽  
Energy Band ◽  
Lower Energy ◽  
Theoretical Study ◽  
Geometry Optimization ◽  
Natural Dyes ◽  
Spin Structures ◽  
Lower Energy Band ◽  
B3lyp Level ◽  
Td Dft

Geometry optimization of free alizarin, purpurin and luteolin and coordinated Fe(II) complexes was performed at DFT/B3LYP level. TD-DFT spectra were also calculated for free and coordinated alizarin and luteolin. For the Fe(II) complexes several spin multiplicities have been calculated and quintuplet spin structures were found to be the most stable. In the luteolin-Fe(II) complex, the coordination of the chromophore with the iron leads to a decrease in the lower energy band. In the case of luteolin complex, a new band emerges due to interactions between the delocalized π electrons of the luteolin molecule with the d metal orbitals.

Dipped adcluster model study for the end-on chemisorption of O2 on an Ag surface

1992 ◽  
Vol 70 (2) ◽  
pp. 404-408 ◽  
Author(s):  
Hiroshi Nakatsuji ◽  
Hiromi Nakai
Keyword(s):  
Ground State ◽  
Cluster Model ◽  
Lower Energy ◽  
Theoretical Study ◽  
Coupling Model ◽  
Spin Coupling ◽  
Adsorbed Species ◽  
Net Charge ◽  
Model Study ◽  
Lower Energy Region

Theoretical study for the end-on adsorption of an O2 molecule on an Ag surface is carried out with the use of the dipped adcluster model (DAM). The adcluster of AgO2 is taken and the highest spin coupling model is employed. Electron transfer from the bulk metal to the adcluster considered by DAM is important for the occurrence of the chemisorption, and this cannot be described by the small-size cluster model. Electron correlations are also quite important and are described by the SD-CI method based on the corresponding parent configurations. In the end-on geometry, the superoxide species is the ground state, and there are no peroxide species in the lower energy region. The calculated adsorption energy compares reasonably with the experimental value. The O—O axis of the superoxide is inclined by 70°–80° from the surface normal. The outside oxygen atom of the adsorbed species seems to be more reactive than the inside one, while the net charge on the former is smaller than that on the latter. Keywords: DAM (dipped adcluster model), silver, superoxide, chemisorption.

scholarly journals A theoretical study of the electronic spectroscopy of the SiF3 radical

2001 ◽  
Vol 342 (5-6) ◽  
pp. 599-602 ◽  
Author(s):  
F.R. Manby ◽  
R.P. Tuckett ◽  
P.J. Knowles
Keyword(s):  
Theoretical Study ◽  
Electronic Spectroscopy

Spectrophotometric and photocatalytic studies of H-bonded charge transfer complex of oxalic acid with imidazole: single crystal XRD, experimental and DFT/TD-DFT studies

2019 ◽  
Vol 43 (23) ◽  
pp. 9039-9051 ◽  
Author(s):  
Ishaat M. Khan ◽  
Kehkashan Alam ◽  
Mohammad Jane Alam ◽  
Musheer Ahmad
Keyword(s):  
Hydrogen Bonding ◽  
Photocatalytic Activity ◽  
Charge Transfer ◽  
Oxalic Acid ◽  
Single Crystal ◽  
Charge Transfer Complex ◽  
Single Crystal Xrd ◽  
Dft Studies ◽  
Td Dft ◽  
Ct Complex

The photocatalytic activity of a new CT complex was tested. Spectrophotometric studies were performed to understand its formation through N+–H⋯O− hydrogen bonding, and the structure was confirmed by single crystal XRD.

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