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

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...

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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

Dalton Transactions ◽

10.1039/c3dt53594k ◽

2014 ◽

Vol 43 (14) ◽

pp. 5409-5426 ◽

Cited By ~ 27

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.

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Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au12Ptn(n = 0-4) superatomic clusters from relativistic DFT calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.25827 ◽

2018 ◽

Vol 119 (6) ◽

pp. e25827

Author(s):

Franck Gam ◽

Ramiro Arratia-Perez ◽

Samia Kahlal ◽

Jean-Yves Saillard ◽

Alvaro Muñoz-Castro

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Electronic And Optical Properties ◽

Relativistic Dft

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

Dalton Transactions ◽

10.1039/c8dt01561a ◽

2018 ◽

Vol 47 (27) ◽

pp. 8884-8891 ◽

Cited By ~ 5

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.

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

Molecules ◽

10.3390/molecules24183370 ◽

2019 ◽

Vol 24 (18) ◽

pp. 3370 ◽

Cited By ~ 13

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).

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