scholarly journals Thermodynamic, structural and dynamic properties of ionic liquids [C4mim][CF3COO], [C4mim][Br] in the condensed phase, using molecular simulations

RSC Advances ◽  
2019 ◽  
Vol 9 (24) ◽  
pp. 13677-13695 ◽  
Author(s):  
Joel Sánchez-Badillo ◽  
Marco Gallo ◽  
Ricardo A. Guirado-López ◽  
Jorge López-Lemus
Keyword(s):  
Ionic Liquids ◽  
Transport Properties ◽  
Condensed Phase ◽  
Dynamic Properties ◽  
Molecular Simulations ◽  
Coordination Numbers ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions, coordination numbers, RDFs, SDFs, CDFs, and transport properties for the [C4mim][Br] and [C4mim][CF3COO] ionic liquids were determined.

Dynamers: Dynamic Molecular and Supramolecular Polymers

2010 ◽  
Vol 63 (4) ◽  
pp. 611 ◽  
Author(s):  
Jean-Marie Lehn
Keyword(s):  
Dynamic Properties ◽  
The Other ◽  
Supramolecular Polymers ◽  
Polymer Science ◽  
Covalent Bonds ◽  
Dynamic Materials ◽  
Non Covalent Interactions ◽  
Reversible Covalent ◽  
Covalent Interactions ◽  
Molecular Nature

Dynamers are defined as constitutional dynamic polymers, i.e. polymeric entities whose monomeric components are linked through reversible connections and have therefore the capacity to modify their constitution by exchange and reshuffling of their components. They may be either of supramolecular or molecular nature depending on whether the connections are non-covalent interactions or reversible covalent bonds. They are formed respectively either by polyassociation with interactional recognition or by polycondensation with functional recognition between the connecting subunits. Both types are illustrated by specific examples implementing hydrogen bonding on one hand and formation of imine-type bonds on the other. The dynamic properties confer to dynamers the ability to undergo adaptation and driven evolution under the effect of external chemical or physical triggers. Dynamers thus are constitutional dynamic materials resulting from the application of the principles of constitutional dynamic chemistry to polymer science.

scholarly journals Influence of non-covalent interactions in dictating the polarity and mobility of charge carriers in a series of crystalline NDIs: a computational case study

RSC Advances ◽  
2021 ◽  
Vol 11 (53) ◽  
pp. 33703-33713
Author(s):  
Kalyan Jyoti Kalita ◽  
Indrajit Giri ◽  
Ratheesh K. Vijayaraghavan
Keyword(s):  
Transport Properties ◽  
Carrier Transport ◽  
Charge Carriers ◽  
Bulk Carrier ◽  
Naphthalene Diimide ◽  
Mobility Of Charge Carriers ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Carrier Transport Properties

Bulk carrier transport properties of a group of selected N-substituted naphthalene diimide derivatives are investigated.

Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field

2016 ◽  
Vol 18 (9) ◽  
pp. 6850-6860 ◽  
Author(s):  
Niki Vergadou ◽  
Eleni Androulaki ◽  
Jörg-Rüdiger Hill ◽  
Ioannis G. Economou
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Transport Properties ◽  
Molecular Simulations

An atomistic force field is optimized to accurately predict the equilibrium and transport properties of technologically important imidazolium-based tricyanomethanide ionic liquids.

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY

2017 ◽  
Author(s):  
Cristobal Perez ◽  
Melanie Schnell ◽  
Peter Schreiner ◽  
Norbert Mitzel ◽  
Yury Vishnevskiy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Vapour Pressure Isotope Effect on Evaporation from Pure Organic Phases - a PIMD Approach

2020 ◽  
Author(s):  
Luis Vasquez ◽  
Agnieszka Dybala-Defratyka
Keyword(s):  
Path Integral ◽  
Vapour Pressure ◽  
Density Functional ◽  
Isotope Effects ◽  
Tight Binding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Special Importance ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p></p><p>Very often in order to understand physical and chemical processes taking place among several phases fractionation of naturally abundant isotopes is monitored. Its measurement can be accompanied by theoretical determination to provide a more insightful interpretation of observed phenomena. Predictions are challenging due to the complexity of the effects involved in fractionation such as solvent effects and non-covalent interactions governing the behavior of the system which results in the necessity of using large models of those systems. This is sometimes a bottleneck and limits the theoretical description to only a few methods.<br> In this work vapour pressure isotope effects on evaporation from various organic solvents (ethanol, bromobenzene, dibromomethane, and trichloromethane) in the pure phase are estimated by combining force field or self-consistent charge density-functional tight-binding (SCC-DFTB) atomistic simulations with path integral principle. Furthermore, the recently developed Suzuki-Chin path integral is tested. In general, isotope effects are predicted qualitatively for most of the cases, however, the distinction between position-specific isotope effects observed for ethanol was only reproduced by SCC-DFTB, which indicates the importance of using non-harmonic bond approximations.<br> Energy decomposition analysis performed using the symmetry-adapted perturbation theory (SAPT) revealed sometimes quite substantial differences in interaction energy depending on whether the studied system was treated classically or quantum mechanically. Those observed differences might be the source of different magnitudes of isotope effects predicted using these two different levels of theory which is of special importance for the systems governed by non-covalent interactions.</p><br><p></p>

scholarly journals Heterogenisation of polyoxometalates and other metal-based complexes in metal–organic frameworks: from synthesis to characterisation and applications in catalysis

2021 ◽  
Author(s):  
P. Mialane ◽  
C. Mellot-Draznieks ◽  
P. Gairola ◽  
M. Duguet ◽  
Y. Benseghir ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Coordination Complexes ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Molecular Catalysts ◽  
Covalent Interactions

This review provides a thorough overview of composites with molecular catalysts (polyoxometalates, or organometallic or coordination complexes) immobilised into MOFs via non-covalent interactions.

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