Non-covalent interactions exert extraordinary influence over conformation and properties of a well-known supramolecular building block

2001 ◽  
pp. 2020-2021 ◽  
Author(s):  
Leonard J. Barbour ◽  
Jerry L. Atwood
Keyword(s):  
Building Block ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study

2016 ◽  
Vol 40 (12) ◽  
pp. 10116-10126 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Farhad Akbari Afkhami ◽  
Himanshu Sekhar Jena ◽  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
...  
Keyword(s):  
Self Assembly ◽  
Building Block ◽  
Theoretical Study ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Self-assembly of Zn(ii) compounds is influenced by a counter ion and non-covalent interactions.

scholarly journals Self-assembly of 5,6-dihydroxyindole-2-carboxylic acid: polymorphism of a eumelanin building block on Au(111)

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5422-5428 ◽  
Author(s):  
F. De Marchi ◽  
G. Galeotti ◽  
M. Simenas ◽  
P. Ji ◽  
L. Chi ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Self Assembly ◽  
Building Block ◽  
Non Covalent Interactions ◽  
Catechol Oxidation ◽  
Covalent Interactions

Non-covalent interactions allow DHICA to self-assemble into multiple phases that can be transformed by O2 exposure due to catechol oxidation.

Synthesis of unsymmetrical porphyrin triad containing three different porphyrin subunits assembled by covalent and non-covalent interactions

2008 ◽  
Vol 12 (09) ◽  
pp. 1030-1040 ◽  
Author(s):  
Sokkalingam Punidha ◽  
Smita Rai ◽  
Mangalampalli Ravikanth
Keyword(s):  
Building Block ◽  
Functional Group ◽  
Photophysical Properties ◽  
Time Resolved Fluorescence ◽  
Efficient Energy Transfer ◽  
Time Resolved ◽  
Fluorescence Studies ◽  
Efficient Energy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Cis-21,23-dithiaporphyrin building block containing one iodophenyl and one pyridyl functional group at meso positions was synthesized by condensing unsymmetrical thiophene diol and symmetrical 16-thiatripyrrin under refluxing propionic acid conditions. The 21,23-dithiaporphyrin building block was coupled with mono-functionalized 21-thiaporphyrin building block containing meso-phenylethyne functional group under mild Pd (0) coupling conditions. The steady-state and time-resolved fluorescence studies support an efficient energy transfer in the singlet excited state from N 3 S porphyrin subunit to N 2 S 2 porphyrin subunit in the dyad. The N 3 S - N 2 S 2 porphyrin dyad was then treated with RuTPP ( CO )( EtOH ) in toluene at refluxing temperature and purified by column chromatography to afford a porphyrin triad containing N 3 S , N 2 S 2 and RuN 4 porphyrin subunits assembled using both covalent and non-covalent interactions. The photophysical properties showed the fluorescence quenching of N 3 S and N 2 S 2 porphyrin subunits in triad due to heavy ruthenium ion which was coordinated to meso-pyridyl ' N ' of N 2 S 2 porphyrin subunit of porphyrin triad.

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>

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