Nature of Hydride and Halide Encapsulation in Ag8 Cages. Insights from Structural and Interaction Energy [Ag8(X){S2P(OiPr)2}6]+ (X=H-, F-, Cl-, Br-, I-) from Relativistic DFT Calculations

2021 ◽  
Author(s):  
Raul Guajardo-Maturana ◽  
Alexandre Ortolan ◽  
Peter L. Rodríguez-Kessler ◽  
Giovanni Finoto Caramori ◽  
Renato Luis Tame Parreira ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Interaction Energy ◽  
Relevant Issue ◽  
Relativistic Dft

Unraveling the different contributing terms to an efficient anion encapsulation is a relevant issue pursuing a further understanding of the underlying factors governing the formation of endohedral species. Here, we...

Nature of cucurbituril–halogen encapsulation. Structural and interaction energy consideration in the X2@CB[n] (X = Cl, Br, I, n = 6, 7, 8) from relativistic DFT calculations

2018 ◽  
Vol 20 (46) ◽  
pp. 29325-29332 ◽  
Author(s):  
Carolina Olea Ulloa ◽  
Miguel Ponce-Vargas ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Dft Calculations ◽  
Interaction Energy ◽  
Relativistic Dft ◽  
Guest Species ◽  
Energy Consideration

The versatility in the formation of host–guest species between the cucurbituril host and the dihalogen guest is studied via DFT calculations.

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

scholarly journals Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3370 ◽  
Author(s):  
Tiddo J. Mooibroek
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Interaction Energy ◽  
Weak Interaction ◽  
Systematic Evaluation ◽  
Methyl Groups ◽  
Interaction Energies ◽  
Hydrogen Bonding Interactions ◽  
Carbon Bonding

A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X–CH3 can be weakly directional in the solid state (P ≤ 1.5) when X = N or O. This is comparable to very weak CH hydrogen bonding interactions and is in line with the weak interaction energies calculated (≤ –1.5 kcal·mol−1) of typical charge neutral adducts such as [Me3N-CH3···OH2] (2a). The interaction energy is enhanced to ≤–5 kcal·mol−1 when X is more electron withdrawing such as in [O2N-CH3··O=Cdme] (20b) and to ≤18 kcal·mol−1 in cationic species like [Me3O+-CH3···OH2]+ (8a).

scholarly journals Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners

2017 ◽  
Vol 46 (9) ◽  
pp. 2861-2873 ◽  
Author(s):  
L. Jonas L. Häller ◽  
Elena Mas-Marzá ◽  
Mateusz K. Cybulski ◽  
Rajashekharayya A. Sanguramath ◽  
Stuart A. Macgregor ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Ru Complexes ◽  
Insight Into

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

2018 ◽  
Vol 37 (13) ◽  
pp. 2167-2176 ◽  
Author(s):  
Alexandre O. Ortolan ◽  
Ina Øestrøm ◽  
Giovanni F. Caramori ◽  
Renato L. T. Parreira ◽  
Alvaro Muñoz-Castro ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Anion Recognition ◽  
Relativistic Dft
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