Vibrational and electronic spectra of matrix‐isolated para‐dichlorobenzene radical cations

1992 ◽  
Vol 96 (1) ◽  
pp. 35-43 ◽  
Author(s):  
Jan Szczepanski ◽  
William Personette ◽  
Robert Pellow ◽  
T. M. Chandrasekhar ◽  
Dennis Roser ◽  
...  
Keyword(s):  
Electronic Spectra ◽  
Radical Cations

Formation of the Radical Cations of Some Tetracyclic Aromatic Hydrocarbons in Boric Acid Glass

1974 ◽  
Vol 52 (5) ◽  
pp. 827-828 ◽  
Author(s):  
Z. H. Khan ◽  
B. N. Khanna
Keyword(s):  
Boric Acid ◽  
Aromatic Hydrocarbons ◽  
Electronic Spectra ◽  
Radical Cations ◽  
Close Resemblance

The radical cations of tetracene, chrysene, 1,2-benzanthracene, and 3,4-benzphenanthrene have been produced in boric acid glass by u.v. irradiation. Their electronic spectra are recorded in the region 200–1400 nm and show a close resemblance to the available data for the cations reported earlier.

On the Correlation between Electronic Spectra of Alternant Aromatic Hydrocarbons and Their Radical Cations

1993 ◽  
Vol 47 (12) ◽  
pp. 2140-2144 ◽  
Author(s):  
Zahid H. Khan ◽  
Mudassir M. Husain ◽  
Edwin Haselbach
Keyword(s):  
Radical Cation ◽  
Aromatic Hydrocarbons ◽  
Electronic Spectra ◽  
Spectroscopic Data ◽  
Singlet State ◽  
Radical Cations ◽  
Doublet State ◽  
Excited Singlet ◽  
Simple Correlation ◽  
State Correlation

On the basis of the spectroscopic data for some 40 alternant aromatic hydrocarbons, a simple correlation is given between the excited singlet state ( p band) of such molecules and the excited lowest-energy non-Koopmans state ( A band) for their radical cations. It is shown that, with the use of this relation, the energy of the doublet state for a radical cation can be reasonably estimated if the energy of the p band for its neutral precursor is known. We have also computed the doublet state energies of the aromatic hydrocarbons using the “SDT” relations, which involve three spectroscopic quantities, viz., the excited singlet ( S) and triplet ( T) states of a neutral molecule and the doublet ( D) state of its radical cation. The predictions of the proposed singlet-doublet state correlation are found to be far superior than those of the SDT relations.

Electronic Spectra of 2,2‘-Bithiophene and 2,2‘:5‘,2‘ ‘-Terthiophene Radical Cations:  A Theoretical Analysis

2001 ◽  
Vol 105 (42) ◽  
pp. 9788-9794 ◽  
Author(s):  
Mercedes Rubio ◽  
Enrique Ortí ◽  
Rosendo Pou-Amérigo ◽  
Manuela Merchán
Keyword(s):  
Theoretical Analysis ◽  
Electronic Spectra ◽  
Radical Cations

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.

ChemInform Abstract: ELECTRONIC SPECTRA OF RADICAL CATIONS. INDENE HETEROANALOGS

1985 ◽  
Vol 16 (42) ◽  
Author(s):  
K. B. PETRUSHENKO ◽  
V. K. TURCHANIKOV ◽  
A. I. VOKIN ◽  
A. F. ERMIKOV ◽  
YU. L. FROLOV
Keyword(s):  
Electronic Spectra ◽  
Radical Cations
Sign in / Sign up

Export Citation Format

Share Document