Electronic structures of the ground state and excited singlet states of nucleic acid bases

1966 ◽  
Vol 2 (6) ◽  
pp. 535-539 ◽  
Author(s):  
V. A. Kuprievich ◽  
V. I. Danilov ◽  
O. V. Shramko
Keyword(s):  
Nucleic Acid ◽  
Ground State ◽  
Electronic Structures ◽  
Nucleic Acid Bases ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States

Analytic energy derivative methods for excited singlet states of the same symmetry as the electronic ground state

1985 ◽  
Vol 83 (3) ◽  
pp. 1162-1167 ◽  
Author(s):  
George Fitzgerald ◽  
Henry F. Schaefer
Keyword(s):  
Ground State ◽  
Electronic Ground State ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States ◽  
Electronic Ground

The photochemistry of indenyl alcohols and esters: Substituent effects on the competition between ion- and radical-derived products

2003 ◽  
Vol 81 (10) ◽  
pp. 1083-1095 ◽  
Author(s):  
J A Pincock ◽  
I S Young
Keyword(s):  
Excited State ◽  
Ground State ◽  
Fluorescence Emission ◽  
Substituent Effects ◽  
Sharp Contrast ◽  
Carboxylate Anion ◽  
Excited Singlet ◽  
Heterolytic Cleavage ◽  
Singlet States ◽  
Excited Singlet States

The photochemistry of the indenyl acetates 1 and pivalates 2, substituted with X = H, 5-CH3O, and 6-CH3O, have been examined in both methanol and cyclohexane. The precursor alcohols 3 were also found to be photoreactive. Although only radical-derived products were obtained in cyclohexane, both ion- and radical-derived products were formed in methanol. The absence of significant fluorescence emission from any of the substrates 1, 2, and 3 indicates that the excited singlet states are highly reactive. A mechanism is proposed for the ion-derived products that proceeds through direct heterolytic cleavage to give an indenyl cation – carboxylate anion pair. The indenyl cations generated are anti-aromatic in the ground state and their efficient generation by this photochemical solvolysis is in sharp contrast to the very low reactivity of related ground-state substrates. For the pivalate esters 2, an excited-state migratory decarboxylation is proposed for the formation of tert-butyl derived products.Key words: ester photochemistry, indenyl cations, indenyl radicals.

Picosecond study of electronically excited singlet states of nucleic acid components

1981 ◽  
Vol 83 (2) ◽  
pp. 276-280 ◽  
Author(s):  
A.A. Oraevsky ◽  
A.V. Sharkov ◽  
D.N. Nikogosyan
Keyword(s):  
Nucleic Acid ◽  
Excited Singlet ◽  
Singlet States ◽  
Electronically Excited ◽  
Excited Singlet States

scholarly journals Elektronendelokalisierung im Grundzustand und in angeregten Zustanden / Electron Derealization in the Ground State and in Excited States

1977 ◽  
Vol 32 (2) ◽  
pp. 178-181 ◽  
Author(s):  
F. Fratev ◽  
W. Monev ◽  
O. E. Polansky ◽  
S. Stojanov ◽  
N. Tyutyulkov
Keyword(s):  
Excited States ◽  
Ground State ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States

The dependence of the fluorescence ability on the derealization of electrons in excited singlet states is discussed. It is shown that mainly those states fluoresce in which the electrons are most delocalized. The derealization can be described by Julg's Parameter A

Haloalkane-Aromatic Complexes in the Ground and Excited States Molecular Orbital Calculation

1980 ◽  
Vol 35 (4) ◽  
pp. 418-422 ◽  
Author(s):  
I. M. Brinn
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Ground State ◽  
Substituent Effect ◽  
Molecular Orbital Calculation ◽  
Complex Stability ◽  
Excited Singlet ◽  
Singlet States ◽  
Aromatic Complexes ◽  
Excited Singlet States

Abstract CNDO/2 calculations have been carried out on a series of haloalkane-aromatic 1: 1 complexes in the ground and first excited singlet states and one 2 : 1 complex in the ground state. Calculated stabilities agree very well with reported experimental results for the ground state. Our calculations indicate that the substituent effect on complex stability in excited states will be the opposite of that found for the ground state.

Quasiparticle Excitations in Polyenes and Polyacetylene

1987 ◽  
Vol 109 ◽  
Author(s):  
Paul Tavan ◽  
Klaus Schulten
Keyword(s):  
Dispersion Relations ◽  
Excited Singlet ◽  
Quasi Particle ◽  
Double Excitation ◽  
Singlet States ◽  
Excited Singlet States ◽  
Electron Excitations ◽  
Quasiparticle Excitations

ABSTRACTWe apply the Pariser-Parr-Pople Hamiltonian to study many-electron excitations in polyenes and polyacetylene. The excited singlet states of polyenes, calculated by a multireference double excitation expansion, are classified as quasi-particle excitations, namely as triplet-triplet magnons and particle-hole excitons. From finite polyene spectra we derive approximate dispersion relations for these quasi-particles in the infinite polyene, i.e. polyacetylene.

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