Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n pi* state

The Journal of Chemical Physics
Yusuke OotaniTetsuya Taketsugu

Abstract

Photoisomerization mechanism of azobenzene in the lowest excited state S(1)(n pi(*)) is investigated by ab initio molecular dynamics (AIMD) simulation with the RATTLE algorithm, based on the state-averaged complete active space self-consistent field method. AIMD simulations show that cis to trans isomerization occurs via two-step rotation mechanism, accompanying rotations of the central NN part and two phenyl rings, and this process can be classified into two types, namely, clockwise and counterclockwise rotation pathways. On the other hand, trans to cis isomerization occurs via conventional rotation pathway where two phenyl rings rotate around the NN bond. The quantum yields are calculated to be 0.45 and 0.28+/-0.14 for cis to trans and trans to cis photoisomerizations, respectively, which are in very good agreement with the corresponding experimental results.

References

Mar 12, 2004·Journal of the American Chemical Society·Alessandro CembranGiorgio Orlandi
Apr 28, 2004·Chemistry : a European Journal·Cosimo CiminelliMaurizio Persico
Aug 12, 2004·Journal of the American Chemical Society·Chih-Wei ChangEric Wei-Guang Diau
Apr 20, 2005·The Journal of Chemical Physics·Murilo L TiagoSteven G Louie
Dec 27, 2005·The Journal of Chemical Physics·Cosimo CiminelliMaurizio Persico
Jun 7, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Christel NonnenbergIrmgard Frank
Sep 13, 2008·The Journal of Physical Chemistry. a·Daisuke KinaMark S Gordon

❮ Previous
Next ❯

Citations

Jun 22, 2011·The Journal of Physical Chemistry. a·Marek PederzoliHans Lischka
Jan 14, 2014·Journal of Chemical Theory and Computation·Amanda J NeukirchJames P Lewis
Apr 3, 2012·The Journal of Chemical Physics·Ah-Young JeeMyung Hwa Kim
Mar 25, 2011·The Journal of Chemical Physics·V TeboulJ-B Accary
Dec 5, 2012·The Journal of Chemical Physics·Ai-Hua GaoKe-Li Han
Sep 9, 2015·Nano Letters·Nicholas TallaridaJoonhee Lee
Feb 19, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ling YueChaoyuan Zhu
Mar 22, 2014·Physical Chemistry Chemical Physics : PCCP·Luís DuarteIgor Reva
Mar 22, 2016·Physical Chemistry Chemical Physics : PCCP·Chavdar SlavovJosef Wachtveitl
Oct 1, 2011·Journal of Computational Chemistry·Yusuke Ootani, Tetsuya Taketsugu
Aug 27, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Lluís Blancafort
Oct 6, 2018·Physical Chemistry Chemical Physics : PCCP·Xiaojuan PangFuli Li
Oct 20, 2011·Chemical Society Reviews·H M Dhammika Bandara, Shawn C Burdette
Feb 15, 2012·Journal of Computational Chemistry·Valentina CantatoreMaurizio Persico
Jun 22, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Miquel MorenoJosé M Lluch
Apr 13, 2011·Chemical Society Reviews·Andrew A Beharry, G Andrew Woolley
Dec 21, 2017·Physical Chemistry Chemical Physics : PCCP·Takuro TsutsumiTetsuya Taketsugu
Mar 4, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·V Teboul, J B Accary
Sep 27, 2012·The Journal of Physical Chemistry. B·V Teboul, J B Accary
Nov 24, 2011·The Journal of Physical Chemistry. a·Teresa CusatiSaulo Vázquez
Aug 19, 2014·The Journal of Physical Chemistry. a·H Ebadi
Dec 13, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Maria Montagna, Olga Guskova
Dec 21, 2010·The Journal of Physical Chemistry. a·Chen-Wei JiangRoland E Allen
Feb 25, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Lenka FilipováPetr Klán

❮ Previous
Next ❯

Software Mentioned

RATTLE
STO
velocity
AIMD
Verlet
TK
MOLPRO2006
SA
3G
SHAKE

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.