Time-dependent density functional investigation on electronic spectra of 4′-N-dimethylamino-3-hydroxyflavone

2005 ◽  
Vol 731 (1-3) ◽  
pp. 219-224 ◽  
Author(s):  
Wenhua Zhang ◽  
Bi Shi ◽  
Jeff Shi
Keyword(s):  
Electronic Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Investigation ◽  
Dependent Density

Vibrational Structure in the Electronic Spectra of C60 and Fullerene Derivatives as Studied by Time-Dependent Density Functional Theory

2019 ◽  
Vol 2 (12) ◽  
pp. 121-132
Author(s):  
Alexey A. Popov ◽  
Vitaly Korepanov ◽  
Vladimir M. Senyavin ◽  
Sergey Troyanov ◽  
B. S. Razbirin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Vibrational Structure ◽  
Time Dependent ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Dependent Density

scholarly journals The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

2014 ◽  
Vol 13 (11) ◽  
pp. 1549-1560 ◽  
Author(s):  
Divya Sharma ◽  
Martin J. Paterson
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Spectra ◽  
Water Cluster ◽  
Density Functional ◽  
Uv Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

MP2, DFT and TD-DFT applied to benzene–(water)6 clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.

DENSITY FUNCTIONAL THEORY/TIME-DEPENDENT DENSITY FUNCTIONAL THEORY STUDY ON THE STRUCTURES AND SOLVENT EFFECTS ON THE ELECTRONIC SPECTRA OF Ru(II) POLYPYRIDYL COMPLEXES: [Ru(bpy)2(L)]2+ (L = CNOIP, HPIP, DPPZ, TAPIP)

2009 ◽  
Vol 08 (04) ◽  
pp. 631-646 ◽  
Author(s):  
ZHUAN LU ◽  
QIANLING ZHANG ◽  
YANGSEN XU ◽  
MINGLIANG WANG ◽  
JIANHONG LIU
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Transition Intensity ◽  
Functional Theory ◽  
Polypyridyl Complexes ◽  
Solvent Dependence ◽  
Polarized Continuum Model ◽  
Dependent Density

The structures and solvent dependence of electronic spectra of four Ru ( II ) polypyridyl complexes: [ Ru ( bpy )2 CNOIP ]2+, bpy = 2,2-bipyridine and CNOIP = 2-(2-chloro-5-nitrophenyl)imidazo[4,5-f][1,10]phenanthroline (Ru-1); [ Ru ( bpy )2 HPIP ]2+, HPIP = 2-(2-hydroxyphenyl) imidazo[4,5-f][1,10]phenanthroline ( Ru -2); [ Ru ( bpy )2 DPPZ ]2+, DPPZ = dipyrido[3,2:a-2′,3′:c]-phenazine ( Ru -3); [ Ru ( bpy )2 TAPIP ]2+, TAPTP = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene ( Ru -4) have been carried out by density functional theory/time-dependent density functional theory in vacuum and nine solvents are described by the conductor-like polarized continuum model. The calculated results show that the solvent has a strong effect on the electron distribution of molecular orbitals and character of charge transfer. In water, the simulated absorption spectra (λmax) are in accordance with experimental data. The computational results also indicate the electronic spectra of Ru ( II ) polypyridyl complexes: [ Ru ( bpy )2( L )]2+ is very sensitive to the intercalative ligands L = CNOIP, HPIP, DPPZ, TAPIP in the presence of solvent. It was noted that the trend of transition intensity of complexes strongly depends on the polarity of solvents. In the present polar solvents, the transition intensity trend of Ru -4 > Ru -1 > Ru -2 > Ru -3 was obtained, but in the case of nonpolar solvents, the transition intensity trend is Ru -4 > Ru -3 > Ru -1 > Ru -2. Among the four polypyridyl complexes, [ Ru ( bpy )2 TAPIP ]2+( Ru -4) exhibits the strongest oscillator strength in all nine solvents.

Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection

2017 ◽  
Vol 29 (3) ◽  
pp. 715-723 ◽  
Author(s):  
Michael Appell ◽  
Kervin O. Evans ◽  
David L. Compton ◽  
Lijuan C. Wang ◽  
Wayne B. Bosma
Keyword(s):  
Density Functional ◽  
Time Dependent ◽  
Acid Base ◽  
Functional Investigation ◽  
Dependent Density
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