Effect of the Chirality of Residues and γ-Turns on the Electronic Excitation Spectra, Excited-State Reaction Paths and Conical Intersections of Capped Phenylalanine-Alanine Dipeptides

ChemPhysChem ◽  
2011 ◽  
Vol 12 (10) ◽  
pp. 1833-1840 ◽  
Author(s):  
Dorit Shemesh ◽  
Wolfgang Domcke
Keyword(s):  
Excited State ◽  
Electronic Excitation ◽  
Conical Intersections ◽  
Reaction Paths ◽  
Excitation Spectra

scholarly journals LNDO/S PERTCI Electronic Spectra of Some Radical Cations

1986 ◽  
Vol 41 (12) ◽  
pp. 1415-1424
Author(s):  
Andreas Heidenreich ◽  
Norbert Münzel ◽  
Armin Schweig
Keyword(s):  
Excited State ◽  
Low Temperature ◽  
Theoretical Approach ◽  
Electronic Spectra ◽  
Electronic Excitation ◽  
Radical Cations ◽  
Oscillator Strengths ◽  
Reaction Products ◽  
Excitation Spectra ◽  
Trans Stilbene

A theoretical approach to the interpretation of UV/VIS spectra of radical cations is made. LNDO/S PERTCI calculations including all singles and doubles with respect to the ion ground and excited state main configurations are made. Evaluations of the oscillator strengths are carried out using the full ground and ion states Cl vectors. The method is applied to [trans-butadiene]+, [all-tans-hexatriene]+, [all-trans-octatetraene]+, [cis -butadiene]+, [all-cis -hexatriene]+, [trans-stilbene]+, [biphenyl]+, [diphenylacetylene]+, [benzocyclobutene]+, and [o-xylylene]+. Calculated electronic excitation spectra for these systems are presented. They are compared with the UV/VIS spectra in low temperature matrices. It is shown, that LNDO/S PERTCI results can be of help in the interpetation of UV/VIS spectra of cations and thus in the difficult task of identifying such systems or cationic reaction products of cations.

Asymmetric reaction paths for ground- and excited-state 1,3,5-hexatriene to 1,3-cyclohexadiene cyclizations

1989 ◽  
Vol 188 (1-2) ◽  
pp. 129-140 ◽  
Author(s):  
Vladimir A. Pichko ◽  
Boris Ya. Simkin ◽  
Vladimir I. Minkin
Keyword(s):  
Excited State ◽  
Reaction Paths ◽  
Asymmetric Reaction

Electron Temperature Determination from Non-LTE Populations in a Nitrogen Plasma JET

1975 ◽  
Vol 30 (9) ◽  
pp. 1143-1155
Author(s):  
A. Catherinot ◽  
A. Sy
Keyword(s):  
Excited State ◽  
Pressure Range ◽  
Electronic Excitation ◽  
Plasma Jet ◽  
Nitrogen Plasma ◽  
Measured Data ◽  
Atomic Nitrogen ◽  
Plasma Model ◽  
Boltzmann Plot ◽  
Two Temperatures

Atomic nitrogen electronic state populations and electron density have been measured in a high power nitrogen plasma jet in the pressure range 50 < P (Torr) < 150. A Boltzmann plot of the excited state populations led to electronic excitation temperatures depending on the groups of levels considered. Low and high lying levels yielded excitation temperatures which differed up to 80% at P = 120 Torr. The measured data are analysed in the frame of a two-temperatures diffusiondominated plasma model

Überführung von 1-Benzylisochinolinen in Berbinium-Salze

1970 ◽  
Vol 25 (12) ◽  
pp. 1408-1412 ◽  
Author(s):  
W. Wiegrebe ◽  
D. Sasse ◽  
H. Reinhart ◽  
L. Faber
Keyword(s):  
Electronic Excitation ◽  
Excitation Spectra

The syntheses of the dibenzoquinolizinium-salts 3, 13, 16, 20 and 25 which are of spectroscopic interest are described. Their electronic excitation spectra will be published later by Perkampus and coworkers in this journal

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