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

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.

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Evaluation of N-Heterocyclic Carbene Counterparts of Classical Gold Clusters; Bonding Properties of Octahedral CAu6, Icosahedral Au13Cl2, and Bi-icosahedral Au25Cl2Cores from Relativistic DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b01254 ◽

2019 ◽

Vol 123 (19) ◽

pp. 12466-12473 ◽

Cited By ~ 3

Author(s):

Desmond MacLeod Carey ◽

Alvaro Muñoz-Castro

Keyword(s):

Dft Calculations ◽

Gold Clusters ◽

Relativistic Dft ◽

Bonding Properties

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M@C50 as Higher Intermediates towards Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties from Relativistic DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b08789 ◽

2018 ◽

Vol 123 (2) ◽

pp. 1429-1443 ◽

Cited By ~ 11

Author(s):

Alan Miralrio ◽

Alvaro Muñoz-Castro ◽

R. Bruce King ◽

Luis Enrique Sansores

Keyword(s):

Dft Calculations ◽

Endohedral Metallofullerenes ◽

Relativistic Dft ◽

Bonding Properties ◽

Theoretical Characterization

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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

Journal of Computational Chemistry ◽

10.1002/jcc.24809 ◽

2017 ◽

Vol 38 (19) ◽

pp. 1661-1667 ◽

Cited By ~ 11

Author(s):

Alvaro Muñoz-Castro ◽

R. Bruce King

Keyword(s):

Dft Calculations ◽

Endohedral Fullerenes ◽

Bonding Analysis ◽

Relativistic Dft

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[M16Ni24(CO)40]4–: Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b00227 ◽

2018 ◽

Vol 122 (8) ◽

pp. 4723-4730 ◽

Cited By ~ 6

Author(s):

Franck Gam ◽

Ramiro Arratia-Pérez ◽

Samia Kahlal ◽

Jean-Yves Saillard ◽

Alvaro Muñoz-Castro

Keyword(s):

Dft Calculations ◽

Building Blocks ◽

Coinage Metal ◽

Relativistic Dft ◽

Bonding Properties

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Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations

Journal of Computational Chemistry ◽

10.1002/jcc.24518 ◽

2016 ◽

Vol 38 (1) ◽

pp. 44-50 ◽

Cited By ~ 14

Author(s):

Alvaro Muñoz-Castro ◽

R. Bruce King

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Electron Affinity ◽

Endohedral Fullerenes ◽

Relativistic Dft ◽

Bonding Electron

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MOLECULAR AND ELECTRONIC STRUCTURE OF HYDROLIZED PLATINUM ANTICANCER DRUGS REVEALED BY X-RAY ABSORPTION, IR, UV-VIS SPECTROSCOPIES AND DFT CALCULATIONS

Журнал структурной химии ◽

10.15372/jsc20160724 ◽

2016 ◽

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Anticancer Drugs ◽

X Ray ◽

Platinum Anticancer Drugs ◽

X Ray Absorption ◽

Molecular And Electronic Structure

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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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