The Role of π−π Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies

2001 ◽  
Vol 20 (20) ◽  
pp. 4178-4184 ◽  
Author(s):  
Alessandra Magistrato ◽  
Paul S. Pregosin ◽  
Alberto Albinati ◽  
Ursula Rothlisberger
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Palladium Complexes ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Square Planar

Asymmetric Synthesis of Indolines through Intramolecular Shifting of Aromatic Sulfinyl Groups. Role of the π,π-Stacking Interactions in these Unusual SNAr Processes

2009 ◽  
Vol 131 (26) ◽  
pp. 9432-9441 ◽  
Author(s):  
José L. García Ruano ◽  
Alejandro Parra ◽  
Vanesa Marcos ◽  
Carlos del Pozo ◽  
Silvia Catalán ◽  
...  
Keyword(s):  
Asymmetric Synthesis ◽  
Stacking Interactions ◽  
Π Stacking

scholarly journals The role of π–π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds

2019 ◽  
Vol 75 (2) ◽  
pp. 178-188 ◽  
Author(s):  
Taraneh Hajiashrafi ◽  
Roghayeh Zekriazadeh ◽  
Keith J. Flanagan ◽  
Farnoush Kia ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Coordination Compounds ◽  
Spectroscopic Techniques ◽  
Stacking Interactions ◽  
X Ray Crystallography ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Research Domain

The supramolecular chemistry of coordination compounds has become an important research domain of modern inorganic chemistry. Herein, six isostructural group IIB coordination compounds containing a 2-{[(2-methoxyphenyl)imino]methyl}phenol ligand, namely dichloridobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)zinc(II), [ZnCl2(C28H26N2O4)], 1, diiodidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)zinc(II), [ZnI2(C28H26N2O4)], 2, dibromidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)cadmium(II), [CdBr2(C28H26N2O4)], 3, diiodidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)cadmium(II), [CdI2(C28H26N2O4)], 4, dichloridobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)mercury(II), [HgCl2(C28H26N2O4)], 5, and diiodidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)mercury(II), [HgI2(C28H26N2O4)], 6, were synthesized and characterized by X-ray crystallography and spectroscopic techniques. All six compounds exhibit an infinite one-dimensional ladder in the solid state governed by the formation of hydrogen-bonding and π–π stacking interactions. The crystal structures of these compounds were studied using geometrical and Hirshfeld surface analyses. They have also been studied using M06-2X/def2-TZVP calculations and Bader's theory of `atoms in molecules'. The energies associated with the interactions, including the contribution of the different forces, have been evaluated. In general, the π–π stacking interactions are stronger than those reported for conventional π–π complexes, which is attributed to the influence of the metal coordination, which is stronger for Zn than either Cd or Hg. The results reported herein might be useful for understanding the solid-state architecture of metal-containing materials that contain M II X 2 subunits and aromatic organic ligands.

Square-planar copper(II) halide complexes of tridentate ligands with π–π stacking interactions and alternating short and long Cu⋯Cu distances

2005 ◽  
Vol 358 (2) ◽  
pp. 383-388 ◽  
Author(s):  
Ramu Kannappan ◽  
Stefania Tanase ◽  
Ilpo Mutikainen ◽  
Urho Turpeinen ◽  
Jan Reedijk
Keyword(s):  
Stacking Interactions ◽  
Tridentate Ligands ◽  
Π Stacking ◽  
Square Planar ◽  
Halide Complexes

A new polymorph of (dimethyl 5,6,7,8,15,16-hexahydro-6,7-dioxo-5,8,14,17-tetraazadibenzo[a,g]cyclotetradecine-13,18-dicarboxylato-κ4 N)nickel(II)

2006 ◽  
Vol 62 (4) ◽  
pp. m870-m872
Author(s):  
Chang-Qing Li ◽  
Li-Na Zhu ◽  
Xiao-Zeng Li ◽  
Rong Li
Keyword(s):  
Hydrogen Bonds ◽  
Macrocyclic Ligand ◽  
Three Dimensional ◽  
Title Complex ◽  
Planar Geometry ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
Complex Molecules ◽  
Π Stacking ◽  
Square Planar

A new polymorph of the title complex, [Ni(C22H18N4O6)], has been synthesized and structurally characterized. Ni(II) is coordinated by the four nitrogen donors of the macrocyclic ligand with a distorted square-planar geometry. C—H...O hydrogen bonds and π...π stacking interactions link the complex molecules, forming an infinite three-dimensional supramolecular network.

scholarly journals Role of Arg228 in the Phosphorylation of Galactokinase: The Mechanism of GHMP Kinases by Quantum Mechanics/Molecular Mechanics Studies

Biochemistry ◽  
2013 ◽  
Vol 52 (28) ◽  
pp. 4858-4868 ◽  
Author(s):  
Meilan Huang ◽  
Xiaozhou Li ◽  
Jian-Wei Zou ◽  
David J. Timson
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics

Gold-catalyzed domino cyclization to diverse polyheterocyclic frameworks: mechanism, origin of the cooperative hydrogen bond, and role of π-stacking interactions

2020 ◽  
Vol 10 (12) ◽  
pp. 4109-4118 ◽  
Author(s):  
Yunhe Li ◽  
Xiang Zhao
Keyword(s):  
Hydrogen Bond ◽  
Stacking Interactions ◽  
Detailed Mechanism ◽  
Cooperative Catalysis ◽  
Π Stacking ◽  
Cascade Catalysis

The detailed mechanism and origins of gold-catalyzed domino cyclization to diverse fused polyheterocyclic frameworks by cooperative catalysis and cascade catalysis were studied systematically.

scholarly journals The Role of Gln61 in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study

2012 ◽  
Vol 102 (1) ◽  
pp. 152-157 ◽  
Author(s):  
Fernando Martín-García ◽  
Jesús Ignacio Mendieta-Moreno ◽  
Eduardo López-Viñas ◽  
Paulino Gómez-Puertas ◽  
Jesús Mendieta
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Gtp Hydrolysis

(Malonato-κ2 O,O′)(1,10-phenanthroline-κ2 N,N′)palladium(II)

2006 ◽  
Vol 62 (7) ◽  
pp. m1471-m1473
Author(s):  
Nobuo Okabe ◽  
Yasunori Muranishi ◽  
Mamiko Odoko
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Complex ◽  
Planar Geometry ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Square Planar ◽  
Phenanthroline Ligand

In the title complex, [Pd(C3H2O4)(C12H8N2)], the PdII center has a distorted cis-square-planar geometry defined by an O,O′-bidentate malonate ligand and a chelating 1,10-phenanthroline ligand. The crystal structure is stabilized by intermolecular π–π stacking interactions between pairs of 1,10-phenanthroline rings, as well as C—H...O hydrogen bonding.

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