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Visualizing NMR-shielding effect in fullerene-ZnPc aggregates: Characteristic patterns of ZnP-based hosts and encapsulation nature from DFT calculations (2020)
(John Wiley and Sons Inc, 2020-10-09)
The formation of supramolecular aggregates incorporating C60 fullerenes can be followed and characterized by nuclear magnetic resonance (NMR) measurements. Here, we unravel the particular patterns provided by zinc-porphyrin ...
Th@C86, Th@C82, Th@C80, and Th@C76: role of thorium encapsulation in determining spherical aromatic and bonding properties on medium-sized endohedral metallofullerenes (2020)
(NLM (Medline), 2020-10-28)
Thorium encapsulated metallofullerenes (Th-EMFs) with external C76, C80, C82, and C86 cages have been synthesized, with the 13C-NMR spectrum recorded for Th@C82. Here, we explore computationally the chemical bonding, NMR ...
Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π-Aromatic Circuits (2020)
(Wiley-VCH Verlag, 2020-10-22)
The isolated-pentagon rule (IPR) is a determining structural feature that accounts for hollow fullerene stabilization and properties related to Cn (n≥60) cages. The recent characterization of an unprecedented non-IPR ...
A sandwich-type cluster containing Ge@Pd3 planar fragment flanked by aromatic nonagermanide caps (2020)
(Nature Research, 2020-12-01)
Sandwich-type clusters with the planar fragment containing a heterometallic sheet have remained elusive. In this work, we introduce the [K(2,2,2-crypt)]4{(Ge9)2[η6-Ge(PdPPh3)3]} complex that contains a heterometallic ...
Toward the Formation of N-Heterocyclic-Carbene-Protected Gold Clusters of Various Nuclearities. A Comparison with Their Phosphine-Protected Analogues from Density Functional Theory Calculations (2020)
(NLM (Medline), 2020-10-19)
The structure and bonding of a series of selected phosphine-protected gold clusters (Aun-P) of nuclearity varying from n = 6 to 13 were investigated by density functional theory (DFT) calculations and compared to those of ...
The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations (2020)
(NLM (Medline), 2020-11-07)
The recent development of compounds for recognizing ions highlights the applicability of this area. In this work, the simultaneous recognition of cations (Li+, Na+ and K+) and anions (F-, Cl- and I-) using a macrocycle ...
Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (2020)
(NLM (Medline), 2020-12-07)
In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT). In ...
The usefulness of energy decomposition schemes to rationalize host-guest interactions (2021)
(Royal Society of Chemistry, 2020-12-28)
This perspective focuses on the crucial role that energy decomposition schemes play in elucidating the physical nature of non-covalent interactions in supramolecular systems, particularly from the point of view of host-guest ...
Structural, electronic and magnetic properties of copper(I) cubic clusters (2021)
(Elsevier Ltd, 2020-11-02)
We report the molecular and electronic structure, and the calculated electronic excitation energies, using the time dependent density functional methodologies (TD-DFT), and the induced magnetic field (Bi) of a series of ...
[Cp*RuPb11]3−and [Cu@Cp*RuPb11]2−: centered and non-centered transition-metal substituted zintl icosahedra (2020)
(Royal Society of Chemistry, 2020-09-21)
Cluster anions [Cp*RuPb11]3−(1) and [Cu@Cp*RuPb11]2−(2) represent the first vertex-substituted zintl icosahedra and1is the first non-centered zintl icosahedron isolated in the condensed phase. Complexes1and2are both ...