The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions

2015 ◽  
Vol 142 (13) ◽  
pp. 134310 ◽  
Author(s):  
Nicola Tasinato ◽  
Arianna Turchetto ◽  
Paolo Stoppa ◽  
Andrea Pietropolli Charmet ◽  
Santi Giorgianni
Keyword(s):  
Ir Spectroscopy ◽  
Dft Computations ◽  
Non Covalent Interactions ◽  
Vibrational Transitions ◽  
Covalent Interactions

Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2

2015 ◽  
Vol 17 (8) ◽  
pp. 5659-5669 ◽  
Author(s):  
Nicola Tasinato ◽  
Stefan Grimme
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
Vibrational Transitions ◽  
Covalent Interactions

(CH2F2)2 and (SO2)2 are investigated using DFT-D3 computations, and experimental dissociation energies are determined by TDL-IR spectroscopy. DFT-D3 dramatically improves over uncorrected DFT.

Mechanism of C–P bond formation via Pd-catalyzed decarbonylative phosphorylation of amides: insight into the chemistry of the second coordination sphere

2020 ◽  
Vol 56 (1) ◽  
pp. 113-116
Author(s):  
Wen-Yan Tong ◽  
Thu D. Ly ◽  
Tao-Tao Zhao ◽  
Yan-Bo Wu ◽  
Xiaotai Wang
Keyword(s):  
Reaction Mechanism ◽  
Proton Transfer ◽  
Coordination Sphere ◽  
Bond Formation ◽  
Dft Computations ◽  
Detailed Reaction Mechanism ◽  
Non Covalent Interactions ◽  
Second Coordination Sphere ◽  
Covalent Interactions ◽  
Insight Into

DFT computations establish a detailed reaction mechanism for the first Pd-catalyzed decarbonylative phosphorylation of amides forming C–P bonds, which includes non-covalent interactions as well as proton transfer in the second coordination sphere.

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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