Probing weak non-covalent interactions in solution and solid states with designed molecules

2009 ◽  
Vol 11 (1) ◽  
pp. 97-100 ◽  
Author(s):  
Abil E. Aliev ◽  
Joëlle Moïse ◽  
William B. Motherwell ◽  
Miloslav Nič ◽  
Denis Courtier-Murias ◽  
...  
Keyword(s):  
Solid States ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Synthesis of a Benzothiadiazole-Based D−A Molecule with Aggregation-Induced Emission and Controlled Assembly Properties

Processes ◽  
2021 ◽  
Vol 9 (7) ◽  
pp. 1094
Author(s):  
Songhua Chen ◽  
Yongqi Liu ◽  
Meiyun He ◽  
Jianhua Huang
Keyword(s):  
Synergistic Effects ◽  
Preparation Methods ◽  
Solvent Vapor ◽  
Aggregation Induced Emission ◽  
Solid States ◽  
Diluted Solution ◽  
Non Covalent Interactions ◽  
Fluorescent Quantum Yield ◽  
Donor Moiety ◽  
Covalent Interactions

An electron-donating−accepting (D−A) molecule, namely, 4-(1-(4-(9H-carbazol-9-yl)phenyl)-1H-1,2,3-triazol-4-yl)benzo[c][1,2,5]thiadiazole (BT-SCC) containing carbazole as the donor moiety and benzothiadiazole as the acceptor moiety is prepared. Single-crystal X-ray structure analysis elucidated the multiple intermolecular interactions, such as hydrogen bonds, CH…π, and π…π interplays. Interestingly, the aggregation-induced emission phenomenon is observed for BT-SCC featured with enhanced fluorescent quantum yield from diluted solution of CH2Cl2 (Φ = ca. 0.1) to CH2Cl2/hexane mixed solutions or solid states (Φ = ca. 0.8). Finally, aggregates of BT-SCC are obtained through precipitating from hot and saturated solutions or solvent-vapor methods and the aggregating morphologies could be easily controlled through different preparation methods. Fabulous cube-like micro-crystals and nanospherical structures are obtained, which is established by the synergistic effects of the multiple non-covalent interactions, endowing potential utility in the field of optoelectronic devices.

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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