Theoretical study of the mechanism of two successive N-methylene C–H bond activations on a phosphine-tethered N-heterocyclic carbene on a triruthenium carbonyl cluster

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 99625-99630 ◽  
Author(s):  
Jing Yan ◽  
Zhe Han ◽  
Dongju Zhang ◽  
Chengbu Liu
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Carbonyl Cluster ◽  
Carbene Complexes ◽  
Bond Activations

DFT calculations clarify the mechanism details of successive N-methylene C–H bond activations on N-heterocyclic triruthenium carbene complexes.

Theoretical Study of Octahedral Substitution Effect in Delaminated Pyrophyllite: Physicochemical Properties and Applications

2021 ◽  
Author(s):  
Carla Romina Luna ◽  
Walter Guillermo Reimers ◽  
Marcelo Avena ◽  
Alfredo Juan
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Substitution Effect ◽  
Isomorphic Substitution ◽  
Octahedral Sheet ◽  
Octahedral Substitution

We have studied, using DFT calculations, some geometrical and electronic properties of delaminated pyrophyllite (D-P) and the corresponding layers that resulted from three isomorphic substitution on the octahedral sheet (Mg2+,...

Anagostic Interactions in Alkyl-Fluorenyl-Substituted N‐Heterocyclic Carbene Complexes of Palladium(II)

2020 ◽  
Vol 73 (6) ◽  
pp. 579
Author(s):  
Hamzé Almallah ◽  
Eric Brenner ◽  
Dominique Matt ◽  
Mohamad Jahjah ◽  
Akram Hijazi ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Spectroscopic Methods ◽  
Palladium Atom ◽  
Ring Plane ◽  
Carbene Complexes ◽  
X Ray ◽  
Methylene Groups ◽  
Coordination Plane

Two imidazolylidene (Im) complexes of the general formula trans-[PdX2(Im)(pyridine)] (X=Cl (2), Br (3)), in which the N-heterocyclic carbene ligand has one of its nitrogen atoms substituted by a bulky 9-propyl-9-fluorenyl group (PrF), have been prepared and fully characterised by spectroscopic methods and single-crystal X-ray structure analyses. In the solid state, the Im ring plane and the coordination plane of each complex are nearly orthogonal, thereby minimising the steric interactions between the N-substituents and the halide atoms. In both structures two methylenic C–H bonds sit near the dz2 axis point to the palladium atom, resulting in CH⋯Pd separations of 2.58/2.95Å in 2 and 2.74/2.74Å in 3. NMR measurements and DFT calculations indicate that these methylene groups are involved in anagostic CH⋯M interactions but not in significant H⋯X bonding.

Theoretical study on small clusters of BaTiO3using DFT calculations

2013 ◽  
Vol 39 (7) ◽  
pp. 545-549 ◽  
Author(s):  
M. Salazar-Villanueva ◽  
A. Bautista Hernandez ◽  
E. Chigo Anota ◽  
J.I. Rodríguez Mora ◽  
Jorge A. Ascencio ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Small Clusters

Unveiling the atomistic mechanisms for oxygen intercalation in a strongly interacting graphene–metal interface

2018 ◽  
Vol 20 (19) ◽  
pp. 13370-13378 ◽  
Author(s):  
Carlos Romero-Muñiz ◽  
Ana Martín-Recio ◽  
Pablo Pou ◽  
José M. Gómez-Rodríguez ◽  
Rubén Pérez
Keyword(s):  
Dft Calculations ◽  
Scanning Tunneling Microscopy ◽  
Theoretical Study ◽  
Scanning Tunneling ◽  
Metal Interface ◽  
Tunneling Microscopy ◽  
Strongly Interacting ◽  
Oxygen Intercalation

The atomistic mechanisms involved in the oxygen intercalation in the strongly interacting G/Rh(111) system are characterized in a comprehensive experimental and theoretical study, combining scanning tunneling microscopy and DFT calculations.

A theoretical study of weak interactions in phenylenediamine homodimer clusters

2016 ◽  
Vol 18 (42) ◽  
pp. 29249-29257 ◽  
Author(s):  
Chengqian Yuan ◽  
Haiming Wu ◽  
Meiye Jia ◽  
Peifeng Su ◽  
Zhixun Luo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Weak Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Weak Intermolecular Interactions

Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.

XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

2015 ◽  
Vol 17 (3) ◽  
pp. 2001-2011 ◽  
Author(s):  
Marco Vittorio Nardi ◽  
Roberto Verucchi ◽  
Luca Pasquali ◽  
Angelo Giglia ◽  
Giovanna Fronzoni ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Oscillator Strength ◽  
Theoretical Study ◽  
Excitation Energies ◽  
Porphyrin Macrocycle ◽  
Td Dft

NEXAFS outcomes and TD-DFT calculations pertaining to H2TPP and H2TPP(F) demonstrate the electronic inertness of b1u porphyrin macrocycle 1s → π* excitations. In fact, corresponding excitation energies, but not their oscillator strength values, are substantially unaffected upon fluorination of Ph rings.

Theoretical study of heme derivatives under DFT calculations

2007 ◽  
Vol 804 (1-3) ◽  
pp. 81-88 ◽  
Author(s):  
M.C. Rosales-Hernández ◽  
J. Correa-Basurto ◽  
C. Flores-Sandoval ◽  
J. Marín-Cruz ◽  
E. Torres ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Theoretical Study
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