Comparative insight into the halogen bonding of 4-chloropyridine and its metal [CuI,ZnII] coordinations with halide ions: A theoretical study on M–C–X⋯X′

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

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Comprehensive insight into the role of HCl on arsenic capture by CaO during coal combustion: A combined experimental and theoretical study

Fuel ◽

10.1016/j.fuel.2021.122474 ◽

2021 ◽

pp. 122474

Author(s):

Xiaoyu Li ◽

Juan Chen ◽

Yang Yu ◽

Ruihua Zhao ◽

Chunmei Lu

Keyword(s):

Coal Combustion ◽

Theoretical Study ◽

Insight Into

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H3O2 Bridging Ligand in a Metal–Organic Framework. Insight into the Aqua-Hydroxo↔Hydroxyl Equilibrium: A Combined Experimental and Theoretical Study

Journal of the American Chemical Society ◽

10.1021/ja4005046 ◽

2013 ◽

Vol 135 (15) ◽

pp. 5782-5792 ◽

Cited By ~ 37

Author(s):

Richard F. D’Vries ◽

Victor A. de la Peña-O’Shea ◽

Natalia Snejko ◽

Marta Iglesias ◽

Enrique Gutiérrez-Puebla ◽

...

Keyword(s):

Theoretical Study ◽

Metal Organic Framework ◽

Bridging Ligand ◽

Metal Organic ◽

Insight Into ◽

Organic Framework

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Insight into a Rapid Heme Transfer Reaction between Near Transporter Domains of Staphylococcus Aureus: A Theoretical Study using QM/MM and MD Simulations

Biophysical Journal ◽

10.1016/j.bpj.2015.11.2058 ◽

2016 ◽

Vol 110 (3) ◽

pp. 381a

Author(s):

Yoshitaka Moriwaki ◽

Tohru Terada ◽

Kouhei Tsumoto ◽

Kentaro Shimizu

Keyword(s):

Staphylococcus Aureus ◽

Transfer Reaction ◽

Theoretical Study ◽

Md Simulations ◽

Heme Transfer ◽

Insight Into

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A Theoretical Insight Into the Multi-Level Governance

Advances in Electronic Government, Digital Divide, and Regional Development - Multi-Level Governance in Developing Economies ◽

10.4018/978-1-5225-5547-6.ch001 ◽

2019 ◽

pp. 1-22

Author(s):

Dilek Dede

Keyword(s):

European Union ◽

Literature Review ◽

Theoretical Study ◽

Research Question ◽

The European Union ◽

Foreign Politics ◽

Multi Level ◽

European Union Studies ◽

Theoretical Insight ◽

Insight Into

Multi-level governance has been described as an updated form of governance that began in the early 1990s. The traditional distinction between domestic and foreign politics was eliminated in the same period. This study aims at clarifying the concept of multi-level governance in both the Europeanization literature and the European Union studies. The research question is, What are the definitions, dynamics, characteristics of multi-level governance in both the Europeanization literature and the European Union studies? In methodology, it is a theoretical study that remains on literature review.

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Non-covalent interactions of uranyl complexes: a theoretical study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp02444h ◽

2018 ◽

Vol 20 (22) ◽

pp. 15380-15388 ◽

Cited By ~ 6

Author(s):

James A. Platts ◽

Robert J. Baker

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Halogen Bonding ◽

Uranyl Complexes ◽

Non Covalent Interactions ◽

Covalent Interactions

Ab initio and DFT data quantify the ability of model uranyl complexes to engage in hydrogen- and halogen-bonding, quantifying the weakness of U–Oyl as an acceptor but the strength of equatorial OH2 as a donor.

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A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽

10.3390/ma12040555 ◽

2019 ◽

Vol 12 (4) ◽

pp. 555 ◽

Cited By ~ 1

Author(s):

Michael Snure ◽

Timothy Prusnick ◽

Elisabeth Bianco ◽

Stefan Badescu

Keyword(s):

Band Structure ◽

First Principles ◽

Theoretical Study ◽

Narrow Band ◽

Low Frequency ◽

Future Research ◽

First Principles Calculations ◽

Raman Analysis ◽

Raman Modes ◽

Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

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