Threading of various ‘U’ shaped bidentate axles into a heteroditopic macrocyclic wheel via NiII/CuII templation

2017 ◽  
Vol 46 (23) ◽  
pp. 7421-7433 ◽  
Author(s):  
Mandira Nandi ◽  
Saikat Santra ◽  
Bidyut Akhuli ◽  
Pradyut Ghosh
Keyword(s):  
Terminal Group ◽  
Non Covalent Interactions ◽  
New Generation ◽  
Covalent Interactions

The NiII/CuII templated threading of various terminal group embedded ‘U’ shaped axles into an amido–amine macrocyclic wheel towards the development of a new generation of [2]pseudorotaxanes via [3 + 2] coordination assisted by other non-covalent interactions.

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

2019 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Basis Sets ◽  
Data Sets ◽  
Neutral Systems ◽  
Benchmark Data ◽  
Wide Range ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of non-covalent interactions with a new generation of benchmark data sets. This paper presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by ten-point dissociation curves (HB375x10, IHB100x10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The paper also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parameterization of semiempirical QM methods is also discussed.

scholarly journals Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

2020 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Organic Molecules ◽  
Chemical Space ◽  
Data Sets ◽  
Data Set ◽  
Benchmark Data ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas (www.nciatlas.org) aims to provide a new generation of benchmark data sets for non-covalent interactions. The HB300SPX data set presented here extends the coverage of hydrogen bonds to phosphorus, sulfur and halogens up to iodine. It is again complemented by a set of dissociation curves, HB300SPX×10. The new data make it possible to analyze the transferability of the parametrization of e.g. dispersion corrections for DFT from simple organic molecules to a broader chemical space. The HB300SPX×10 has also been used for the extension of the parametrization of hydrogen-bonding corrections in the semiempirical PM6-D3H4X and DFTB3-D3H5 methods to additional elements.<br>

scholarly journals Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

2020 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Organic Molecules ◽  
Chemical Space ◽  
Data Sets ◽  
Data Set ◽  
Benchmark Data ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas (www.nciatlas.org) aims to provide a new generation of benchmark data sets for non-covalent interactions. The HB300SPX data set presented here extends the coverage of hydrogen bonds to phosphorus, sulfur and halogens up to iodine. It is again complemented by a set of dissociation curves, HB300SPX×10. The new data make it possible to analyze the transferability of the parametrization of e.g. dispersion corrections for DFT from simple organic molecules to a broader chemical space. The HB300SPX×10 has also been used for the extension of the parametrization of hydrogen-bonding corrections in the semiempirical PM6-D3H4X and DFTB3-D3H5 methods to additional elements.<br>

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

2019 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Basis Sets ◽  
Data Sets ◽  
Neutral Systems ◽  
Benchmark Data ◽  
Wide Range ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of non-covalent interactions with a new generation of benchmark data sets. This paper presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by ten-point dissociation curves (HB375x10, IHB100x10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The paper also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parameterization of semiempirical QM methods is also discussed.

scholarly journals Design and property investigation on a five-interaction-based fluorescent anion receptor clip

RSC Advances ◽  
2021 ◽  
Vol 11 (16) ◽  
pp. 9476-9487
Author(s):  
Romain Plais ◽  
Hamza Boufroura ◽  
Guy Gouarin ◽  
Anne Gaucher ◽  
Violette Haldys ◽  
...  
Keyword(s):  
Anion Receptor ◽  
Non Covalent Interactions ◽  
New Generation ◽  
Covalent Interactions

A new generation of anion acceptor is designed from three key structural fragments and five simultaneous non-covalent interactions.

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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