Understanding mode-specific dynamics in the local mode representation

Literature Information

Publication Date 2018-07-10
DOI 10.1039/C8CP03240H
Impact Factor 3.676
Authors

Hongwei Song, Minghui Yang


View Original

Abstract

Mode specificity is a main characteristic of transition state control of reaction dynamics. The normal mode representation has been widely employed to describe the mode specificity in elementary chemical reactions. However, spectroscopists have demonstrated that the local mode representation has advantages in analyzing the overtone and combination band spectra. In this work, the mode-specific reaction dynamics between the hydrogen atom and the molecules H2S and H2O is studied using a full-dimensional quantum scattering model in the (2 + 1) Radau–Jacobi coordinates. The mode specificities in the reactions that violates our physical intuition in the normal mode representation are well rationalized in the local mode representation. The energy flow between different XH bonds resulting from the intramolecular interaction and/or intermolecular interaction is unveiled, together with its impacts on dynamics of the abstraction and exchange reactions.

Related Literature

Gold and silver nanoparticles functionalized with known numbers of oligonucleotides per particle for DNA detection

Yang Chen, Jenny Aveyard, Robert Wilson

2004-11-18 Communication

DOI: 10.1039/B411181H

Synthesis of monodisperse chromium nanoparticles from the thermolysis of a Fischer carbene complex

Seung Uk Son, Youngjin Jang, Ki Youl Yoon, Changhua An, Yosun Hwang, Je-Geun Park, Han-Jin Noh, Jae-Young Kim, Jae-Hoon Park, Taeghwan Hyeon

2004-11-26 Communication

DOI: 10.1039/B411656A

Carene terpenoids by gold-catalyzed cycloisomerization reactions

Alois Fürstner, Peter Hannen

2004-10-06 Communication

DOI: 10.1039/B412354A

Direct intramolecular arylation of unactivated arenes: application to the synthesis of aporphine alkaloids

Marc Lafrance, Nicole Blaquière, Keith Fagnou

2004-10-25 Communication

DOI: 10.1039/B410394G

NMR and ion selective electrode studies of hydraphile channels correlate with biological activity in E. coli and B. subtilis

W. Matthew Leevy, Michelle E. Weber, Paul H. Schlesinger

2004-11-25 Communication

DOI: 10.1039/B413588A

Selective formation of siloxane-based hybrid cages with methylene groups in the frameworks

Atsushi Shimojima

2004-10-14 Communication

DOI: 10.1039/B411794H

Enzymatic preparation of biotinylated naturally-occurring sialylglycan and its molecular recognition on a quartz-crystal microbalance

Toshiaki Mori, Yoshimi Sekine, Kenji Yamamoto, Yoshio Okahata

2004-10-29 Communication

DOI: 10.1039/B411082J

Bioinspired synthesis of new silica structures

Siddharth V. Patwardhan, Niloy Mukherjee, Miriam Steinitz-Kannan, Stephen J. Clarson

2003-04-23 Communication

DOI: 10.1039/B302056H

Direction control in DNA binding of chiral d-lysine-based peptide nucleic acid (PNA) probed by electrospray mass spectrometry

Stefano Sforza, Tullia Tedeschi, Roberto Corradini, Arnaldo Dossena, Rosangela Marchelli

2003-04-02 Communication

DOI: 10.1039/B212718K

You might also like

Compound Q&A

What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?

(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...

16326-97-9(1R,3S)-1,3-Cyclopen...
Compound Q&A

What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?

When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...

637-31-0N'-[4-(Dimethylamino...
Compound Q&A

Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?

There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...

1352318-16-15-(2,4-Difluoropheny...
Compound Q&A

What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?

1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...

382141-68-61-(3-Methoxyphenoxy)...
Compound Q&A

Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?

Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...

18660-81-6Tetrodotoxin Citrate
Compound Q&A

What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?

2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...

225641-84-92-Methyl-2-propanyl ...
Compound Q&A

How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?

Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...

16261-80-64-(2-Hydroxyhexafluo...
Compound Q&A

How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?

2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...

102507-19-72-Methyl-2-propanyl ...
Compound Q&A

What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?

Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...

20735-15-3Benzeneethanamine, α...
Compound Q&A

Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?

In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...

20691-84-33-{(E)-[4-(Dimethyla...

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.