Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model

Literature Information

Publication Date 2012-08-30
DOI 10.1039/C2CP41994G
Impact Factor 3.676
Authors

Nicole Klaffki, Marco Garavelli


View Original

Abstract

Zero point energy and classical thermal sampling techniques are compared in semi-classical photodynamics of the pentadienyliminium cation, a minimal retinal model. Using both methods, the effects of vibrational hydrogen-out-of-plane (HOOP) excitations on the photo-reactivity are probed at the ab initio CASSCF level. With 2376 individual trajectories the calculations reveal a clear picture of the relation between the excited state reaction coordinate, surface crossing and product generation. The productivity is strongly coupled with hydrogen torsion and the number of hopping attempts before the molecule finally decays.

Related Literature

A study of alcohol-induced gelation of β-lactoglobulin with small-angle neutron scattering, neutron spin echo, and dynamic light scattering measurements

Koji Yoshida, Toshio Yamaguchi, Noboru Osaka, Hitoshi Endo, Mitsuhiro Shibayama

2010-02-11 Paper

DOI: 10.1039/B920187D

Rational synthesis and characterization of porous Cu(ii) coordination polymers

Shin-ichiro Noro

2010-01-18 Perspective

DOI: 10.1039/B916584C

Reaction pathways for hydrogen desorption from magnesium hydride/hydroxide composites: bulk and interface effects

F. Leardini, J. R. Ares, J. Bodega, J. F. Fernández, I. J. Ferrer, C. Sánchez

2009-11-16 Paper

DOI: 10.1039/B912964B

Hydrogen bond networks in water and methanol with varying interaction strengths

Juliana Angeiras Batista da Silva, Francisco George Brady Moreira, Vivianni Marques Leite dos Santos, Ricardo Luiz Longo

2010-11-01 Paper

DOI: 10.1039/C0CP01204A

Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte

Jenel Vatamanu, Oleg Borodin, Grant D. Smith

2009-11-07 Paper

DOI: 10.1039/B917592J

Measuring the three-phase contact angle of nanoparticles at fluid interfaces

Olivier J. Cayre, Martien A. Cohen Stuart, Simeon D. Stoyanov, Vesselin N. Paunov

2009-11-11 Communication

DOI: 10.1039/B917353F

Making gold nanoparticles fluorescent for simultaneous absorption and fluorescence detection on the single particle level

Alexander Gaiduk, Paul V. Ruijgrok, Mustafa Yorulmaz, Michel Orrit

2010-11-01 Paper

DOI: 10.1039/C0CP01389G

Manipulating the growth of aqueous semiconductor nanocrystals through amine-promoted kinetic process

Jishu Han, Hao Zhang, Ding Zhou, Bai Yang

2009-11-07 Communication

DOI: 10.1039/B919655B

Deformation of liquid-filled calciumalginatecapsules in a spinning drop apparatus

Sabine Leick, Stefan Henning, Patrick Degen, Dieter Suter, Heinz Rehage

2010-02-03 Paper

DOI: 10.1039/B921116K

Noble metal ionic sites for catalytichydrogen combustion: spectroscopic insights

Parag A. Deshpande, Giridhar Madras

2010-11-08 Paper

DOI: 10.1039/C0CP01110J

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.