Topology vs. thermodynamics in chemical reactions: the instability of PH5

Literature Information

Publication Date 2017-09-25
DOI 10.1039/C7CP06130G
Impact Factor 3.676
Authors

Christian Tantardini


View Original

Abstract

The topological approach, based on Bader theory, is compared to the common thermodynamical methodology to study chemical reactivity. It is shown how the former indeed has numerous advantages and provides a more detailed description with respect to the latter about the course of the reaction. The comparison between the two approaches is performed by considering a classical reaction, i.e. the decomposition of PX5 (X = H, F). The topological investigation was supported by using different state-of-the-art topological tools, such as the source function, Espinosa indexes, delocalisation indexes, and domain-averaged Fermi hole analysis. Furthermore, in this work a new topological descriptor, the Bader energy density, PBADER, is introduced and applied to the study case. For the first time since Bader theory was introduced, the distribution of atomic energies in the atomic basins was analysed in detail and used to explain the chemical reactivity a priori.

Related Literature

Water-soluble supramolecular bowls formed by intra-clipping of resorcin[4]arene-based ligands with Pd(ii) ions

Seong Jin Park, Dong Mok Shin, Shigeru Sakamoto, Kentaro Yamaguchi, Young Keun Chung, Myoung Soo Lah

2003-03-19 Communication

DOI: 10.1039/B212855A

Back matter

2004-11-30 Front/Back Matter

DOI: 10.1039/B418092P

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

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

Zeolitenanoparticles with immobilized metal ions: isolation and MALDI-TOF-MS/MS identification of phosphopeptides

Yahong Zhang, Xijuan Yu, Xiaoyan Wang, Wei Shan, Pengyuan Yang, Yi Tang

2004-10-25 Communication

DOI: 10.1039/B411336E

CoII5(OH)6(SO4)2(H2O)4: the first ferromagnet based on a layered cobalt–hydroxide pillared by inorganic ⋯OSO3–Co(H2O)4–O3SO⋯

Serge Vilminot, Mireille Richard-Plouet, Gilles André, Tahar Mhiri, Mohamedally Kurmoo

2004-10-06 Communication

DOI: 10.1039/B411304G

Synthesis of meso-β doubly linked porphyrin tapes

Akihiko Tsuda, Yasuyuki Nakamura, Atsuhiro Osuka

2003-04-07 Communication

DOI: 10.1039/B302032K

A novel migrative addition reaction of hydrazines to the diketone derivative of C60

Sho-ichi Iwamatsu, Fumiaki Ono

2003-05-02 Communication

DOI: 10.1039/B302080K

Attachment of glycosaminoglycan oligosaccharides to thiol-derivatised gold surfaces

Susannah J. Patey, Jeremy E. Turnbull

2004-10-11 Communication

DOI: 10.1039/B411726C

Ni(iii) vs. Ni(ii)-thiyl radical: charge-delocalisation in a binuclear Ni(iii)Ni(ii)-dithiolate complex

Neil D. J. Branscombe, Andrew J. Atkins, Armando Marin-Becerra, Eric J. L. McInnes, Frank E. Mabbs, Jonathan McMaster, Martin Schröder

2003-04-02 Communication

DOI: 10.1039/B300245D

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.