Si K-SHELL ABSORPTION SPECTRA OF CHLOROMETHYLSILANE MOLECULES IN THE GAS PHASE

1987 ◽  
Vol 48 (C9) ◽  
pp. C9-1113-C9-1116 ◽  
Author(s):  
J. HORMES ◽  
R. CHAUVISTRE ◽  
U. KUETGENS ◽  
U. FISCHER ◽  
I. RUPPERT
Keyword(s):  
Gas Phase ◽  
Absorption Spectra

Simulation of UV Absorption Spectra and Relaxation Dynamics of Uracil and Uracil-Water Clusters

2020 ◽  
Author(s):  
Branislav Milovanović ◽  
Jurica Novak ◽  
Mihajlo Etinski ◽  
Wolfgang Domcke ◽  
Nadja Doslic
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Absorption Spectroscopy ◽  
Water Clusters ◽  
Uv Absorption ◽  
Relaxation Dynamics ◽  
Nonradiative Relaxation ◽  
Uv Absorption Spectra ◽  
Uv Absorption Spectroscopy

Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase and in aqueous solution are still not fully resolved. Here we combine theoretical UV absorption spectroscopy...

scholarly journals Spectral properties of coumarin derivatives in various environments

2013 ◽  
Vol 11 (4) ◽  
pp. 492-501 ◽  
Author(s):  
Alzbeta Holubekova ◽  
Pavel Mach ◽  
Jan Urban
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Spectral Properties ◽  
Density Functional ◽  
Water Solution ◽  
Blue Shift ◽  
Coumarin Derivatives ◽  
Complex Environments ◽  
Td Dft ◽  
Solvent Environment

AbstractThe structural and spectral properties of coumarin derivatives in complex environments were investigated within the time-dependent density functional theory (TD DFT). Absorption spectra calculations were obtained at TD PBE0/6-31+G(d,p) level of theory for coumarin47 in the gas-phase and in various polar and non-polar organic solvents. The geometries of coumarins 6, 30, 47 and 522 in the gas phase and in inclusion complexes with the β-cyclodextrin (βCD) were determined by PM3 and DFT (HCTH/6-31G) calculations. Encapsulation of coumarin in βCD and associated changes in electronic structure produced either a red or blue shift in the absorption spectra of coumarins. A proposed cavity model for βCD-coumarin complex in water solution allowed identification of various contributions to the overall shift in the absorption spectra of coumarin upon complex formation in a solvent environment

scholarly journals Electronic Spectroscopy of Isolated DNA Polyanions

2018 ◽  
Author(s):  
Steven Daly ◽  
Massimiliano Porrini ◽  
Frédéric Rosu ◽  
Valerie Gabelica
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Ion Mobility ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Action Spectroscopy ◽  
Action Spectra ◽  
Vis Spectroscopy ◽  
Electron Binding Energies ◽  
Electron Binding

In solution, UV-vis spectroscopy is often used to investigate structural changes in biomolecules (i.e., nucleic acids), owing to changes in the environment of their chromophores (i.e., the nucleobases). Here we address whether action spectroscopy could achieve the same for gas-phase ions, while taking the advantage of additional mass spectrometry and ion mobility separation of complex mixtures. We therefore systematically studied the action spectroscopy of homo-base 6-mer DNA strands (dG6, dA6, dC6, dT6), and discuss the results in light of gas-phase structures validated by ion mobility spectrometry and infrared ion spectroscopy, and in light of electron binding energies measured by photoelectron spectroscopy, and calculated electronic photo-absorption spectra. When UV photons interact with oligonucleotide polyanions, two main actions may take place: (1) fragmentation and (2) electron detachment. The action spectra reconstructed from fragmentation follow the absorption spectra well, and result from multiple cycles of absorption and internal conversion. The action spectra reconstructed from the electron photodetachment (EPD) efficiency reveal interesting phenomena: EPD depends on the charge state in a manner depending on electron binding energies, and is particularly efficient for purines but not pyrimidines. EPD thus reflects not only absorption, but also particular relaxation pathways of the electronic excited states. As these pathways lead to photo-oxidation, their investigation on model gas-phase systems may prove useful to elucidate mechanisms of photo-oxidative damages, which are linked to mutations and cancers.

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

UV absorption spectra, kinetics and mechanisms of the self-reaction of CHF2O2 radicals in the gas phase at 298 K

1992 ◽  
Vol 192 (1) ◽  
pp. 82-88 ◽  
Author(s):  
Ole J. Nielsen ◽  
Thomas Ellermann ◽  
Elzbieta Bartkiewicz ◽  
Timothy J. Wallington ◽  
Michael D. Hurley
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
The Self ◽  
Uv Absorption ◽  
Uv Absorption Spectra
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