The effect of atomic ions on model σ-hole bonded complexes of AH3Y (A = C, Si, Ge; Y = F, Cl, Br)

Literature Information

Publication Date 2014-04-07
DOI 10.1039/C4CP01074D
Impact Factor 3.676
Authors

Sean A. C. McDowell, Jerelle A. Joseph


View Original

Abstract

A computational study of ionic X⋯AH3–Y complexes (X = F−, Cl−, Br−, Li+, Be2+; A = C, Si, Ge; Y = F, Cl, Br) predicted optimized structures which are held together by a combination of attractive forces, including ion–dipole and ion–σ-hole electrostatic interactions, and polarization forces. The trends (with variation in the halogen Y) for selected properties were rationalized by considering the electron density shifts due to the ion's electric field. Although it has been found previously that the trends for binding energies in neutral complexes follow the sigma-hole strength, the present study found that the dependence on the dipole polarizability of the A–Y bond can explain the trends for binding energies in these more strongly bound ionic complexes.

Related Literature

Combined excitatory and inhibitory coupling in a 1-D array of Belousov–Zhabotinsky droplets

Ning Li, Irving R. Epstein, Seth Fraden

2014-04-17 Paper

DOI: 10.1039/C4CP00957F

Built-in potential shift and Schottky-barrier narrowing in organic solar cells with UV-sensitive electron transport layers

Cheng Li, Dan Credgington, Doo-Hyun Ko, Zhuxia Rong, Jianpu Wang, Neil C. Greenham

2014-04-11 Communication

DOI: 10.1039/C4CP01251H

13C NMR relaxation and reorientation dynamics in imidazolium-based ionic liquids: revising interpretation

Petri Ingman, Erkki Lähderanta

2014-04-09 Paper

DOI: 10.1039/C4CP00637B

Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues

Hisham M. Dokainish, Bogdan F. Ion, James W. Gauld

2014-05-08 Paper

DOI: 10.1039/C4CP01342E

Cobalt porphyrin electrode films for electrocatalytic water oxidation

Ali Han, Hongxing Jia, Hao Ma, Shifan Ye, Haotian Wu, Haitao Lei, Yongzhen Han, Rui Cao, Pingwu Du

2014-04-15 Paper

DOI: 10.1039/C4CP00523F

Flux-assisted synthesis of SnNb2O6 for tuning photocatalytic properties

Dalal Noureldine, Dalaver H. Anjum, Kazuhiro Takanabe

2014-04-03 Paper

DOI: 10.1039/C4CP00654B

Electrochemical properties of oxygenated cup-stacked carbon nanofiber-modified electrodes

Seongjae Ko, Tetsu Tatsuma, Akiyoshi Sakoda, Yasuyuki Sakai, Kikuo Komori

2014-05-12 Paper

DOI: 10.1039/C4CP01278J

Synergistic contributions by decreasing overpotential and enhancing charge-transfer in α-Fe2O3/Mn3O4/graphene catalysts with heterostructures for photocatalytic water oxidation

Shunli Yin, Xiaomei Wang, Zhigang Mou, Yijie Wu, Hui Huang, Mingshan Zhu, Yukou Du, Ping Yang

2014-03-11 Paper

DOI: 10.1039/C4CP00384E

Computer modeling of the complexes of Chlorin e6 with amphiphilic polymers

Anna B. Solov'eva, Nickolay S. Melik-Nubarov

2014-04-14 Paper

DOI: 10.1039/C3CP55510K

You might also like

Compound Q&A

What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?

When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...

40716-16-34-Methyl-6-(trifluor...
Compound Q&A

What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?

4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...

405058-00-64-(3,5-Difluoropheny...
Compound Q&A

How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?

5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...

338982-07-35-{[4-(Trifluorometh...
Compound Q&A

What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?

The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...

6317-57-34-Benzylaniline hydr...
Compound Q&A

Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?

[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...

871329-58-7[3-(Diethylsulfamoyl...
Compound Q&A

What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?

3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...

115929-62-93-Bromo-2,5-dimethox...
Compound Q&A

What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?

N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...

915922-67-7N-Methyl-1-(5-methyl...
Compound Q&A

What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?

This compound is primarily used in the pharmaceutical industry for the synthesis...

24828-96-4Carbamic acid, N-[(5...
Compound Q&A

How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?

2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...

1298101-47-92-Methyl-2-propanyl ...
Compound Q&A

What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?

Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...

367-33-9Ethyl 2-bromo-4,4,4-...

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.