Rydberg and valence-shell transitions in the quartz ultraviolet spectra of aliphatic thiones

1981 ◽  
Vol 59 (6) ◽  
pp. 952-956 ◽  
Author(s):  
A. E. Bruno ◽  
D. J. Clouthier ◽  
P. G. Mezey ◽  
R. P. Steer
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Ultraviolet Region ◽  
Valence Shell ◽  
Ultraviolet Spectra ◽  
Semi Empirical

The electronic absorption spectra of 3,3-dimethylbutane-2-thione and 3-methylbutane-2-thione in the gas phase have been measured and the observed transitions assigned with the aid of abinitio and semi-empirical calculations. In the quartz ultraviolet region four transitions are observed. A strong, broad, structureless band is assigned to the π → π* transition and three weaker, narrower bands are assigned to Rydberg n → 4s, n → 4py and n → 4pz transitions on sulfur.

Retinal Models: Comparison of Electronic Absorption Spectra in the Gas Phase and in Methanol Solution

2008 ◽  
Vol 112 (29) ◽  
pp. 8815-8823 ◽  
Author(s):  
Aurora Muñoz-Losa ◽  
Ignacio Fdez. Galván ◽  
Manuel A. Aguilar ◽  
M. Elena Martín
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Methanol Solution ◽  
Models Comparison

Electronic absorption spectra of the protonated polyacetylenes HC2nH2+ (n=3,4) in the gas phase

2007 ◽  
Vol 126 (4) ◽  
pp. 044301 ◽  
Author(s):  
Anatoly Dzhonson ◽  
Evan B. Jochnowitz ◽  
Eunsook Kim ◽  
John P. Maier
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra

Reproduction of the UV-vis spectra of boron subphthalocyanine chloride in different solvents using time-dependent generalized Kohn–Sham density functionals with first solvation shell

2018 ◽  
Vol 22 (08) ◽  
pp. 670-678 ◽  
Author(s):  
Xue Chen ◽  
Wenlan Chen ◽  
Shaohui Zheng
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Solvation Shell ◽  
Photon Absorption ◽  
Ultraviolet Region ◽  
Density Functionals ◽  
Research Fields ◽  
Boron Subphthalocyanine ◽  
Experimental Absorption

Because of the unique physical, chemical and optical characteristics of boron subphthalocyanine chloride, it has been widely applied in different research fields and attracted global researchers. Deep insight into its UV-vis spectrum is required to understand the mechanism of the photon absorption of boron subphthalocyanine chloride in its condensed phase. In the present work, we utilize generalized Kohn–Sham density functionals with a non-equilibrium solvation model to simulate the UV-vis spectra of boron subphthalocyanine chloride in different solvents. Without considering the first solvation shell, we find that the slopes of lines drawn with [Formula: see text]B97XD and CAM-B3LYP results vs. experimental absorption wavelengths are close to 1.0 and root–mean–square deviations are less than 40 nm. We also find that the inclusion of the first solvation shell surrounding boron subphthalocyanine chloride monomers generally makes the calculated results worse. Finally, we discover that the simulated results overestimate oscillator strength of electronic absorption spectra in the ultraviolet region with respect to experimental spectra. These results imply that it may be important to consider the aggregation of solute molecules in order to understand the electronic absorption spectra of subPC in solution

Electronic absorption spectra of polarity-polarizability indicators in the gas phase

1982 ◽  
Vol 104 (24) ◽  
pp. 6786-6787 ◽  
Author(s):  
Mohammed Essfar ◽  
Georges Guiheneuf ◽  
Jose Luis M. Abboud
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra

Electronic absorption spectra and π-electron structure of 2-propenylidene-1,2-dihydropyridine and its derivatives

1979 ◽  
Vol 44 (3) ◽  
pp. 884-894 ◽  
Author(s):  
Josef Kuthan ◽  
Dušan Ilavský ◽  
Jiří Krechl
Keyword(s):  
Absorption Spectra ◽  
Satisfactory Agreement ◽  
Electronic Absorption ◽  
Heterocyclic System ◽  
Electronic Absorption Spectra ◽  
Electron Structure ◽  
Ultraviolet Region ◽  
Near Ultraviolet ◽  
Experimental Absorption

The results of the PPP calculations of the singlet-singlet transitions of 1-methyl-3'-cyano-3'-alkoxycarbonyl-2-propenylidene-1,2-dihydropyridines II and 1-methyl-4-amino-3,3'-dicyano-3',5-di(methoxycarbonyl)-2-propenylidene-1,2-dihydropyridine (III) are in a satisfactory agreement with the experimental absorption curves in the visible and near ultraviolet region. Based on this finding, the absorption of the parent heterocyclic system of 2-propenylidene-1,2-dihydropyridine (I) is predicted. Some aspects of the π-electron structure of the substances I-III in the S0, S1 S2 and states are discussed.

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