scholarly journals Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

2012 ◽  
Vol 8 (12) ◽  
pp. 5092-5106 ◽  
Author(s):  
Christine M. Isborn ◽  
Andreas W. Götz ◽  
Matthew A. Clark ◽  
Ross C. Walker ◽  
Todd J. Martínez
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectrum ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Environmental Effects ◽  
Electronic Absorption Spectra ◽  
Photoactive Yellow Protein

Spectroelectrochemical Study of some μ3-Oxo-μ-acetato Trinuclear Rhodium(III) and Iridium(III) Complexes

1995 ◽  
Vol 50 (4) ◽  
pp. 551-557 ◽  
Author(s):  
Kenta Takahashi ◽  
Keisuke Umakoshi ◽  
Akihiro Kikuchi ◽  
Yoichi Sasaki ◽  
Masato Tominaga ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Visible Region ◽  
Absorption Bands ◽  
Visible Absorption ◽  
The One ◽  
Species Being

New trinuclear rhodium(III) complexes, [Rh3(μ3-O)(μ-CH3COO)6(L)3]+ (L = imidazole (Him), 1-methylimidazole (Meim), and 4-methylpyridine (Mepy)) have been prepared. The Him, Meim, and Mepy complexes show reversible one-electron oxidation waves at E1/2 = +1.12, +1.12, and +1.28 V vs Ag/AgCl, respectively, in acetonitrile. Electronic absorption spectra of the one electron oxidized species of these complexes and [Rh3(μ3-O)(μ-CH3COO)6(py)3]+ (py = pyridine) (E1/2 = +1.32 V ) were obtained by spectroelectrochemical techniques. While the Rh3(III,III,III) states show no strong visible absorption, the Rh3(III,III,IV ) species give a band at ca. 700 nm (ε = 3390-5540 mol dm-3 cm-1). [Ir3(μ3-O)(μ-CH3COO)6(py)3]+ with no strong absorption in the visible region, shows two reversible one-electron oxidation waves at +0.68 and +1.86 V in acetonitrile. The electronic absorption spectrum of the one-electron oxidized species (Ir3(III,III,IV )) also shows some absorption bands (688 nm (ε, 5119), 1093 (2325) and 1400 (ca. 1800)). It is suggested that the oxidation removes an electron from the fully occupied anti-bonding orbital based on metal-dπ-μ3-O-pπ interactions, the absorption bands of the (III,III,IV ) species being assigned to transitions to the anti-bonding orbital.

The Electronic Absorption Spectrum of Thioformaldehyde

1975 ◽  
Vol 53 (19) ◽  
pp. 1927-1928 ◽  
Author(s):  
R. H. Judge ◽  
G. W. King
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Preliminary Results

The electronic absorption spectra of thioformaldehyde and thioformaldehyde-d2 have been obtained. Preliminary results of vibrational and rotational analyses are given.

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