On the formation of smaller p -block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations

2017 ◽  
Vol 38 (19) ◽  
pp. 1661-1667 ◽  
Author(s):  
Alvaro Muñoz-Castro ◽  
R. Bruce King
Keyword(s):  
Dft Calculations ◽  
Endohedral Fullerenes ◽  
Bonding Analysis ◽  
Relativistic Dft

On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations

2020 ◽  
Vol 22 (25) ◽  
pp. 14268-14275
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Nickolas D. Charistos ◽  
R. Bruce King ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Neutral Species ◽  
Endohedral Fullerenes ◽  
Relativistic Dft ◽  
Bonding Properties

The resulting M@C60 endohedral fullerenes are 66-π electron neutral species exhibiting bonding properties and electronic structure mimicking the aromaticity and diamagnetic insulator behavior of alkali-C606− phases.

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 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

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.

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