Photophysics and deactivation pathways of thymine

The Journal of Physical Chemistry. a
Gunther Zechmann, Mario Barbatti

Abstract

Combined complete active space perturbation theory (CASPT2) and multireference configuration interaction calculations with single and double excitations (MR-CISD) were performed in order to explore possible deactivation pathways of thymine after photoexcitation. Equilibrium geometries are reported together with a total of eight extremes (minima or maxima) on the crossing seam (MXS), through which such radiationless transitions may occur. Furthermore, conformational analysis allows grouping these conical intersections in five distinct types. Reaction paths were calculated connecting the S1 (1)n pi* minimum with the lowest-energy MXS of each group. Two distinct types of paths were observed, both with features that should delay the internal conversion to the ground state. This is shown to provide a possible explanation for the relatively long excited-state lifetime of thymine.

References

Oct 31, 2002·Journal of the American Chemical Society·Hyuk KangSeong Keun Kim
May 1, 1957·Archives of Biochemistry and Biophysics·D E DUGGANS UDENFRIEND
Feb 24, 2004·Journal of Computational Chemistry·M K Shukla, Jerzy Leszczynski
Feb 26, 2004·Journal of the American Chemical Society·Susanne UllrichAlbert Stolow
Apr 15, 2004·Chemical Reviews·Carlos E Crespo-HernándezBern Kohler
Jul 23, 2004·The Journal of Chemical Physics·Hans LischkaRon Shepard
Sep 9, 2004·The Journal of Chemical Physics·Yannick J BombleJürgen Gauss
Mar 4, 2005·The Journal of Chemical Physics·Clélia CanuelMohamed Elhanine
Apr 20, 2005·The Journal of Chemical Physics·Christel M Marian
Apr 28, 2005·Journal of the American Chemical Society·Serhiy PerunWolfgang Domcke
May 30, 2006·Proceedings of the National Academy of Sciences of the United States of America·Luis Serrano-AndrésAntonio C Borin
Jun 29, 2006·Proceedings of the National Academy of Sciences of the United States of America·Helmut SatzgerAlbert Stolow
Jul 13, 2006·The Journal of Physical Chemistry. a·Lluís BlancafortMichael A Robb
Jul 15, 2006·The Journal of Physical Chemistry. a·Argyrios Tsolakidis, Efthimios Kaxiras
Jul 27, 2006·The Journal of Physical Chemistry. a·Marek Z ZgierskiEdward C Lim
Nov 10, 2006·The Journal of Chemical Physics·Mario BarbattiHans Lischka
Dec 8, 2006·The Journal of Physical Chemistry. a·Serhiy PerunWolfgang Domcke
Dec 22, 2006·The Journal of Physical Chemistry. B·Manuela MerchánDaniel Peláez
Feb 6, 2007·The Journal of Physical Chemistry. a·Christel M Marian
Mar 29, 2007·The Journal of Physical Chemistry. a·Mario Barbatti, Hans Lischka
Aug 10, 2007·The Journal of Physical Chemistry. a·Hanneli R HudockTodd J Martínez
Oct 12, 2007·The Journal of Physical Chemistry. B·Juan José Serrano-PérezLuis Serrano-Andrés
May 1, 2008·Journal of the American Chemical Society·Mario Barbatti, Hans Lischka

❮ Previous
Next ❯

Citations

May 10, 2011·The Journal of Physical Chemistry. a·Dana NachtigallováHans Lischka
Dec 17, 2011·The Journal of Physical Chemistry. a·Shohei Yamazaki, Tetsuya Taketsugu
Jun 20, 2013·The Journal of Physical Chemistry. a·João Paulo Gobbo, Antonio Carlos Borin
Oct 30, 2009·Physical Chemistry Chemical Physics : PCCP·Shohei YamazakiWolfgang Domcke
May 7, 2010·Physical Chemistry Chemical Physics : PCCP·Mihajlo Etinski, Christel M Marian
Aug 4, 2010·Physical Chemistry Chemical Physics : PCCP·Mihajlo Etinski, Christel M Marian
Feb 25, 2011·Physical Chemistry Chemical Physics : PCCP·Mario BarbattiHans Lischka
Dec 1, 2010·Proceedings of the National Academy of Sciences of the United States of America·Mario BarbattiHans Lischka
Dec 20, 2012·The Journal of Chemical Physics·Mario BarbattiWalter Thiel
Jul 27, 2010·Journal of Photochemistry and Photobiology. B, Biology·Yusheng DouHong Tang
Apr 28, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Zhenggang LanWalter Thiel
Jul 22, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mario Barbatti
Sep 27, 2014·The Journal of Physical Chemistry. a·Satoshi MaedaKeiji Morokuma
Aug 19, 2015·The Journal of Physical Chemistry Letters·Ganglong Cui, Walter Thiel
Oct 7, 2016·Faraday Discussions·Katharina RöttgerAndrew J Orr-Ewing
Nov 26, 2016·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ljiljana StojanovićMario Barbatti
Dec 6, 2016·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Javier Segarra-MartíManuela Merchán
Jan 19, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Xiuxiu WuWolfgang Domcke
Jun 10, 2020·Physical Chemistry Chemical Physics : PCCP·Matthias Wohlgemuth, Roland Mitrić
Mar 23, 2017·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Francesca PeccatiLeticia González
May 18, 2020·The Journal of Chemical Physics·Sree Ganesh BalasubramaniJason M Yu
Sep 29, 2009·The Journal of Physical Chemistry. B·Roberto ImprotaFabrizio Santoro
Aug 13, 2009·The Journal of Physical Chemistry. a·Mihajlo EtinskiChristel M Marian
Sep 3, 2009·The Journal of Physical Chemistry. a·David AsturiolLluís Blancafort
Apr 21, 2009·The Journal of Physical Chemistry. a·Monika KobyłeckaLluís Blancafort
May 1, 2021·The Journal of Physical Chemistry Letters·Woojin ParkCheol Ho Choi
Aug 28, 2010·The Journal of Physical Chemistry. B·Anastassia N AlexandrovaGiovanni Granucci
Aug 21, 2009·The Journal of Physical Chemistry. a·Jaroslaw J SzymczakHans Lischka
Sep 14, 2010·The Journal of Physical Chemistry. B·Akos BányászRoberto Improta
Jul 25, 2018·Chemical Reviews·Hans LischkaMario Barbatti
Sep 30, 2017·The Journal of Physical Chemistry. a·Meghna A Manae, Anirban Hazra

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Fanny MassonJürg Hutter
The Journal of Physical Chemistry. a
Yusheng DouRoland E Allen
Proceedings of the National Academy of Sciences of the United States of America
R B SETLOW, J K SETLOW
© 2022 Meta ULC. All rights reserved