scholarly journals Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis

2015 ◽  
Vol 142 (9) ◽  
pp. 094310 ◽  
Author(s):  
Rebekah F. Theisen ◽  
Liang Huang ◽  
Tyler Fleetham ◽  
James B. Adams ◽  
Jian Li
Keyword(s):  
Excited States ◽  
Zinc Phthalocyanine ◽  
Franck Condon

Reaction of Zinc Phthalocyanine Excited States with Amines in Cationic Micelles

Langmuir ◽  
1996 ◽  
Vol 12 (12) ◽  
pp. 2932-2938 ◽  
Author(s):  
Marta E. Daraio ◽  
Axel Völker ◽  
Pedro F. Aramendía ◽  
Enrique San Román
Keyword(s):  
Excited States ◽  
Zinc Phthalocyanine ◽  
Cationic Micelles

Interaction of UV radiation with DNA helices

2009 ◽  
Vol 81 (9) ◽  
pp. 1635-1644 ◽  
Author(s):  
Dimitra Markovitsi
Keyword(s):  
Energy Transfer ◽  
Excited States ◽  
Flash Photolysis ◽  
Photon Absorption ◽  
Base Pairs ◽  
Relaxation Energy ◽  
Double Helices ◽  
Fluorescence Upconversion ◽  
Theoretical Investigations ◽  
Franck Condon

Recent experimental and theoretical investigations dealing with model DNA double helices, composed of either adenine–thymine (A–T) or guanine–cytosine (G–C) base pairs, and G quadruplexes shed some light on the excited states populated by photon absorption and their relaxation, energy transfer among bases, and one-photon ionization. These studies revealed that the Franck–Condon excited states of DNA helices cannot be considered as the sum of their monomeric constituents because electronic coupling induces delocalization of the excitation over a few bases. Energy transfer takes place via intraband scattering in less than 100 fs. The fluorescence lifetimes of DNA helices detected by fluorescence upconversion and corresponding mainly to ππ* transitions are longer than that of an equimolar mixture of nucleotides; the only exception was observed for alternating G–C polymers. Moreover, nanosecond flash photolysis experiments showed that organization of bases within single and double helices may lead to a lowering of their ionization potential. Finally, the first determination regarding the time-scale needed for the formation of T dimers, the (6–4) adducts, was determined for the single strand (dT)20.

scholarly journals Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine

2019 ◽  
Vol 21 (26) ◽  
pp. 14407-14417 ◽  
Author(s):  
Marta Duchi ◽  
Michael P. O’Hagan ◽  
Rhea Kumar ◽  
Simon J. Bennie ◽  
M. Carmen Galan ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Product Formation ◽  
Photoinduced Charge Transfer ◽  
Charge Transfer Dynamics ◽  
Franck Condon ◽  
Photoinduced Charge

We unequivocally demonstrate that the Franck–Condon excited states of 2′-deoxyguanosine 3′-monophospate 5′-thymidine are significantly delocalised across both nucleobases, and mediate ultrafast exciplex product formation.

Abinitio calculation of the vibrational structure in the electronic spectra of HCN and DCN between 1700 and 2000 Å

1977 ◽  
Vol 55 (20) ◽  
pp. 3664-3675 ◽  
Author(s):  
M. Perić ◽  
S. D. Peyerimhoff ◽  
R. J. Buenker
Keyword(s):  
Excited States ◽  
Band System ◽  
Vibrational Structure ◽  
Electronic Transitions ◽  
Dissociation Limit ◽  
Potential Surfaces ◽  
Double Zeta ◽  
Polarization Functions ◽  
Franck Condon ◽  
Ci Calculations

Ab initio SCF and CI calculations for the potential surfaces of HCN in ground and various 1(π,π*) excited states are carried out using an AO basis of double-zeta quality augmented with various polarization functions. These results are then combined with transition moment data to allow for a Franck-Condon analysis of the vibrational structure of the lowest three electronic transitions in both HCN and DCN. The resulting intensity distribution is then compared with the corresponding experimental data reported by Herzberg and Innes. This work confirms the earlier conclusion of Schwenzer et al. that the upper state in the [Formula: see text] band system is the 1∑−−1A″species, and not the 1Δ as originally believed. In addition a detailed mechanism for the observed predissociation of the α state is outlined, in which the gradual conversion of the π* MO of bent HCN into a pure hydrogenic 1s AO plays a key role. Arguments are also presented in favor of assigning the [Formula: see text]transition seen in DCN to a 1Δ-21A′ upper state with the same D + CN dissociation limit as for the 1∑−−1A″ species.

Collective Behavior of Franck−Condon Excited States and Energy Transfer in DNA Double Helices

2005 ◽  
Vol 127 (49) ◽  
pp. 17130-17131 ◽  
Author(s):  
Dimitra Markovitsi ◽  
Delphine Onidas ◽  
Thomas Gustavsson ◽  
Francis Talbot ◽  
Elodie Lazzarotto
Keyword(s):  
Energy Transfer ◽  
Excited States ◽  
Collective Behavior ◽  
Double Helices ◽  
Franck Condon

The Interactions with Proton-Donor Solvents and Stability of some Borondipyrrinates

2015 ◽  
Vol 1088 ◽  
pp. 386-390
Author(s):  
Rimma T. Kuznetsova ◽  
Yulia V. Aksenova ◽  
Georgii V. Mayer ◽  
E.V. Antina
Keyword(s):  
Excited States ◽  
Spectroscopic Method ◽  
Proton Donor ◽  
Quantum Yields ◽  
Acid Base ◽  
Base Equilibrium ◽  
Spectral Shifts ◽  
Acid Base Equilibrium ◽  
Franck Condon

The constants of acid-base equilibrium were estimated with spectroscopic method at the ground (S0) and at the fluorescent (S1fl) states. The constants of acid-base equilibrium for Franck-Condon excited states (S1F-C) were estimated from spectral shifts for basic and acid forms. This results are compared with quantum yields of photostability of complexes in neutral solvents. The mechanisms of complexes protonation are discussed dependence from the structure of ligands.

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