NDLI: Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts

Please wait, while we are loading the content...

Aerobic Oxidative Coupling of Resveratrol and its Analogues by Visible Light Using Mesoporous Graphitic Carbon Nitride $(mpg-C_{3}N_{4})$ as a Bioinspired Catalyst

Chromo-Fluorogenic Detection of Nitroaromatic Explosives by Using Silica Mesoporous Supports Gated with Tetrathiafulvalene Derivatives

Highly Modular $C_{1}-Symmetric$ Chiral (P,N) Ligands with a Stereolabile P Center: Experimental and Theoretical Studies

Synthesis of $Cu^{I}$ Trifluoromethylselenates for Trifluoromethylselenolation of Aryl and Alkyl Halides

Competitive Gold-Activation Modes in Terminal Alkynes: An Experimental and Mechanistic Study

Visible-Light-Responsive Reversible Photoacid Based on a Metastable Carbanion

Gold-Catalyzed [2+2+1] Cycloaddition of 1,6-Diyne Carbonates and Esters with Aldehydes to 4-(Cyclohexa-1,3-dienyl)-1,3-dioxolanes

Facile One-Pot Fabrication of Hollow Porous Silica Nanoparticles

Synthesis of Mesoporous Platinum–Copper Films by Electrochemical Micelle Assembly and Their Electrochemical Applications

Base-Catalyzed Hydrosilylation of Ketones and Esters and Insight into the Mechanism

Directing the Structural Features of $N_{2}-Phobic$ Nanoporous Covalent Organic Polymers for $CO_{2}$ Capture and Separation

Stereoselective Synthesis of Fluoroalkenoates and Fluorinated Isoxazolidinones: N-Substituents Governing the Dual Reactivity of Nitrones

Ethane-Bridged Periodic Mesoporous Organosilicas Functionalized with High Loadings of Carboxylic Acid Groups: Synthesis, Bifunctionalization, and Fabrication of Metal Nanoparticles

Enantioselective Aziridination of Cyclic Enals Facilitated by the Fluorine-Iminium Ion Gauche Effect

Reactivity of $Tp^{Me2}-Supported$ Yttrium Alkyl Complexes toward Aromatic N-Heterocycles: Ring-Opening or CC Bond Formation Directed by CH Activation

Ferromagnetic Ordering in the Layer-Structured $Pd(HS_{2}O_{7})_{2}$

On the Physicochemical Properties of Pyridohelicenes

Catalytic Effect of Cesium Cation Adduct Formation on the Decarboxylation of Carboxylate Ions in the Gas Phase

Transfer Hydrogenation of Ketones Catalyzed by Surface-Active Ruthenium and Rhodium Complexes in Water

Antimicrobial Activity of Water-Soluble Triazole Phenazine Clickamers against E. coli

Quinonediimine-Induced Oxidative Coupling of Organomagnesium Reagents

Enhancing the Electrochemical Performance of the $LiMn_{2}O_{4}$ Hollow Microsphere Cathode with a $LiNi_{0.5}Mn_{1.5}O_{4}$ Coated Layer

Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts

Self-Assembly of Carboxylic Acid Appended Naphthalene Diimide Derivatives with Tunable Luminescent Color and Electrical Conductivity

Composite PET Membrane with Nanostructured Ag/AgTCNQ Schottky Junctions: Electrochemical Nanofabrication and Charge-Transfer $Properties^{†}$

$PPh_{3}⋅HBr-DMSO$ Mediated Expedient Synthesis of γ-Substituted β,γ-Unsaturated α-Ketomethylthioesters and α-Bromo Enals: Application to the Synthesis of 2-Methylsulfanyl-3(2 H)-furanones

Sequence-Specific DNA Recognition by Cyclic Pyrrole–Imidazole Cysteine-Derived Polyamide Dimers

Highly Enantioselective Copper(I)-Catalyzed Conjugate Addition of Terminal Alkynes to 1,1-Difluoro-1-(phenylsulfonyl)-3-en-2-ones: New Ester/Amide Surrogates in Asymmetric Catalysis

Ti-Catalyzed Straightforward Synthesis of Exocyclic Allenes

Achieving a Rare Breathing Behavior in a Polycatenated 2 D to 3 D Net through a Pillar-Ligand Extension Strategy

Towards Ideal Synthesis: Alkenylation of Aryl CH Bonds by a Fujiwara–Moritani Reaction

Ruthenium Complexes of Tripodal Ligands with Pyridine and Triazole Arms: Subtle Tuning of Thermal, Electrochemical, and Photochemical Reactivity

Luminescent Mechanochromic Porous Coordination Polymers

Isomerization- and Temperature-Jump-Induced Dynamics of a Photoswitchable β-Hairpin

Isolatable Organophosphorus(III)–Tellurium Heterocycles

Year: 2014 Volume: 20 Issue: 2

Year: 2014 Volume: 20 Issue: 1

Year: 2013 Volume: 19

Year: 2012 Volume: 18

Year: 2011 Volume: 17

Year: 2010 Volume: 16

Year: 2009 Volume: 15

Year: 2008 Volume: 14

Year: 2007 Volume: 13

Year: 2006 Volume: 12

Year: 2005 Volume: 11

Year: 1997 Volume: 3

Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Turek, Jan Ruzicka, Ales De Proft, Frank Broeckaert, Lies Pinter, Balazs
Description	Author Affiliation: Pinter B ( Eenheid Algemene Chemie (ALGC), Member of the QCMM VUB-UGent Alliance Research Group, Vrije Universiteit Brussel, Pleinlaan 2, Brussels (Belgium), Fax: (+32) 26293317.)
Abstract	Homobimetallic metallophilic interactions between copper, silver, and gold-based [(NHC)MX]-type complexes (NHC=N-heterocyclic carbene, i.e, 1,3,4-trimethyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene; X=F, Cl, Br, I) were investigated by means of ab initio interaction energies, Ziegler–Rauk-type energy-decomposition analysis, the natural orbital for chemical valence (NOCV) framework, and the noncovalent interaction (NCI) index. It was found that the dimers of these complexes predominantly adopt a head-to-tail arrangement with typical M⋅⋅⋅M distance of 3.04–3.64 Å, in good agreement with the experimental X-ray structure determined for $[\{(NHC)AuCl\}_{2}],$ which has an Au⋅⋅⋅Au distance of 3.33 Å. The interaction energies between silver- and gold-based monomers are calculated to be about $−25 kcal mol^{−1},$ whereas that for the Cu congener is significantly lower $(−19.7 kcal mol^{−1}).$ With the inclusion of thermal and solvent contributions, both of which are destabilizing, by about 15 and $8 kcal mol^{−1},$ respectively, an equilibrium process is predicted for the formation of dimer complexes. Energy-decomposition analysis revealed a dominant electrostatic contribution to the interaction energy, besides significantly stabilizing dispersion and orbital interactions. This electrostatic contribution is rationalized by $NHC(δ^{+})⋅⋅⋅halogen(δ^{−})$ interactions between monomers, as demonstrated by electrostatic potentials and derived charges. The dominant NOCV orbital indicates weakening of the π backdonation in the monomers on dimer formation, whereas the second most dominant NOCV represents an electron-density deformation according to the formation of a very weak M⋅⋅⋅M bond. One of the characteristic signals found in the reduced density gradient versus electron density diagram corresponds to the noncovalent interactions between the metal centers of the monomers in the NCI plots, which is the manifestation of metallophilic interaction.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	3
Volume Number	20
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2014-01-13
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Helical chiral N‐heterocyclic carbene ligands in enantioselective gold catalysis

Antimicrobial Properties of Some Bis(Iminoacenaphthene (BIAN)-Supported N-Heterocyclic Carbene Complexes of Silver and Gold

Silver and Gold Complexes with a New 1,10-Phenanthroline Analogue N-Heterocyclic Carbene: A Combined Structural, Theoretical, and Photophysical Study

Copper N-heterocyclic carbene complexes in catalysis

Simple and versatile synthesis of copper and silver N-heterocyclic carbene complexes in water or organic solvents

2 2 bipyridyl silver I gold I and gold III N heterocyclic carbene NHC complexes synthesis structures and photophysical studies

Radical reductions of alkyl halides bearing electron withdrawing groups with N-heterocyclic carbene boranes

Influence of bulky yet flexible N-heterocyclic carbene ligands in gold catalysis

N-Propylphthalimide-Substituted Silver(I) N-Heterocyclic Carbene Complexes and Ruthenium(II) N-Heterocyclic Carbene Complexes: Synthesis and Transfer Hydrogenation of Ketones

Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts

Similar Documents

Helical chiral N‐heterocyclic carbene ligands in enantioselective gold catalysis

Antimicrobial Properties of Some Bis(Iminoacenaphthene (BIAN)-Supported N-Heterocyclic Carbene Complexes of Silver and Gold

Silver and Gold Complexes with a New 1,10-Phenanthroline Analogue N-Heterocyclic Carbene: A Combined Structural, Theoretical, and Photophysical Study

Copper N-heterocyclic carbene complexes in catalysis

Simple and versatile synthesis of copper and silver N-heterocyclic carbene complexes in water or organic solvents

2 2 bipyridyl silver I gold I and gold III N heterocyclic carbene NHC complexes synthesis structures and photophysical studies

Radical reductions of alkyl halides bearing electron withdrawing groups with N-heterocyclic carbene boranes

Influence of bulky yet flexible N-heterocyclic carbene ligands in gold catalysis

N-Propylphthalimide-Substituted Silver(I) N-Heterocyclic Carbene Complexes and Ruthenium(II) N-Heterocyclic Carbene Complexes: Synthesis and Transfer Hydrogenation of Ketones

Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts