Where gold meets a hydrogen bond?

Kryachko, Eugene S.

doi:10.1016/j.molstruc.2007.12.036

Cited by 49 publications

(38 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The first works on the topic were carried on by Kryacho et al [56][57][58][59][60][61][62]. In their first paper, the authors regard on the properties of small neutral gold clusters with isolated nucleobases.…”

Section: Metal-dna Interaction: Historical Pathmentioning

confidence: 99%

On the interaction between gold and silver metal atoms and DNA/RNA nucleobases – a comprehensive computational study of ground state properties

Leal

Lopez-Acevedo

2015

Nanotechnology Reviews

View full text Add to dashboard Cite

On the interaction between gold and silver metal atoms and DNA/RNA nucleobasesa comprehensive computational study of ground state properties Abstract: The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an exhaustive study of the ground state electronic properties of DNA/RNA nucleobases interacting with gold and silver atoms at three charge states: neutral, cationic, and anionic. We describe the nature of the stability and electronic properties in each hybrid metallic structure. In addition to the metal interacting with the five isolated nucleobases, we included their respective DNA-WC base pairs and one case with the protonated sugarphosphate backbone. As a general trend, we discerned that the energetic ordering of isomers follows simple electrostatic rules as expected from previous studies. Also, we found that although the metal localizes almost all of the extra charge in the anionic system, a donation of charge is shared almost equally in the cationic system. Furthermore, the frontier orbitals of the cationic system tend to have more effects from the pairing and inclusion of the backbone than the anionic system. Finally, the electronic gap varies greatly among all of the considered structures and could be further used as a fingerprint when searching DNA-metal hybrid structures. -Acevedo: DNA/RNA nucleobases interacting with gold and silver atoms 191 University, Finland. Her research interest focuses on the quantum modeling of hybrid soft-nano systems and the development of computational methods for multi-scale simulations. She obtained her Bachelor's and Master's degrees in physics from the University of Strasbourg, France. In 2006, she obtained a PhD in theoretical physics working on quantum algorithmics from the University of Cergy-Pontoise, France. Her postdoctoral experience includes stays at

show abstract

Section: Metal-dna Interaction: Historical Pathmentioning

confidence: 99%

On the interaction between gold and silver metal atoms and DNA/RNA nucleobases – a comprehensive computational study of ground state properties

Leal

Lopez-Acevedo

2015

Nanotechnology Reviews

View full text Add to dashboard Cite

show abstract

“…[2,3] More recently,t he interactions of gold complexes with hydrogen ligands have becomeafocus of discussion, andi np articulart he ability (or otherwise) of gold complexes to undergo hydrogen bonding has been am atter of debate. [4][5][6][7] For gold(I), with its completely filled d-shell,aseries of experimental and theoretical studies have demonstrated the presence of Au···HC interactions. [8][9][10] The nature of bonding in cases of closeAu···HN contacts between Au I and protonated Nbases in the crystal remained uncertain, since such contacts could simply be the consequence of crystal packing effects.…”

Section: Introductionmentioning

confidence: 99%

Do Gold(III) Complexes Form Hydrogen Bonds? An Exploration of Au^III Dicarboranyl Chemistry

Chambrier

Hughes

Jeans

et al. 2020

Chemistry A European J

View full text Add to dashboard Cite

The reaction of 1,1'-Li 2 [(2,2'-C 2 B 10 H 10 ) 2 ]w ith the cyclometallated gold(III) complex( C^N)AuCl 2 afforded the first examples of gold(III) dicarboranyl complexes. The reactivity of these complexes is subject to the trans-influence exerted by the dicarboranyl ligand,w hichi ss ubstantially weaker than that of non-carboranyl anionic C-ligands. In line with this, displacemento fc oordinated pyridine by chloride is only possible under forcing conditions. While treatment of (C^N)Au{(2,2'-C 2 B 10 H 10 ) 2 }( 2)w ith triflic acid leads to AuÀC rather than AuÀNb ond protonolysis, aqueous HBr cleaves the AuÀNb ond to give the pyridinium bromo complex 7.The trans-influence of as eries of ligands including dicarboranyl and bis(dicarboranyl) was assessed by meansofD FT calculations. The analysis demonstrated that it was not suffi-cient to rely exclusively on geometricd escriptors (calculated or experimental) when attempting to rank ligands fort heir trans influence. Complex( C^N)Au(C 2 B 10 H 11 ) 2 containing two non-chelating dicarboranyll igandsw as prepared similar to 2.I ts reaction with trifluoroacetic acida lso leads to AuÀN cleavage to give trans-(Hpy^C)Au(OAc F )(C 2 B 10 H 11 ) 2 (8). In crystals of 8 the pyridiniumN ÀHb ond points towards the metal centre, while in 7 it is bent away.T he possible contribution of gold(III)···HÀNh ydrogen bonding in these complexes was investigated by DFT calculations. The results show that, unlike the situation for platinum(II), there is no evidencef or an energeticallys ignificant contribution by hydrogen bonding in the case of gold(III).

show abstract

“…[5] Although the Pt II ···H interaction in complexes has been confirmed by ac ombination of experimental and theoretical means, [5][6][7] Au···H interactions,p articularly in complexes, cannot be discussed with confidence as yet. Thep roblem is that whereas interactions between proton donors and Au À ions are accepted as genuine hydrogen bonds, [8] most of the Au···H contacts reported in gold(I) complexes are compromised by virtue of concomitantly occurring "classical" hydrogen bonds,c onjugation influences,p referred ligand arrangements or packing effects in crystals that impose positioning of particular H-atoms. [3] Indeed, it has been indicated recently that in ac arbene complex of gold(I) exhibiting ap otential Au···H interaction, the ligand arrangement remains unchanged when the structure is computationally optimized with protons ignored.…”

mentioning

confidence: 99%

“…Taking our cues from comments by Brammer [12] and Martin [13] that am ore negative charge on the metal center would favor stronger hydrogen bonds,w ei nitially embarked on af undamental theoretical investigation to establish the strength of Au···H interactions in known anionic gold(I) complexes with water molecules as compared to those in gaseous Au À adducts;c alculations were also carried out using neutral gold(I) complexes bearing electron-donating ligands as potential proton acceptors.T he results destined as directive for future experimental work, also provide new bonding information and indicate estimates of stabilization achievable by variation of the ligand environment of gold. Theelectronic properties of the auride anion, Au À ,known as astrong proton acceptor in hydrogen bond formation, [3,12] were mimicked by anionic dihydride (1) [14] and dialkyl (2,3,4)complexes [15][16][17] of gold(I) as well as in neutral complexes (5)(6)(7)(8) [18,19] having as trong s-donor N-heterocyclic carbene (NHC) ligand installed at gold.…”

mentioning

confidence: 99%

Preparing Gold(I) for Interactions with Proton Donors: The Elusive [Au]⋅⋅⋅HO Hydrogen Bond

et al. 2015

View full text Add to dashboard Cite

MP2 and DFT calculations with correlation consistent basis sets indicate that isolated linear anionic dialkylgold(I) complexes form moderately strong (ca. 10 kcal mol(-1) ) Au⋅⋅⋅H hydrogen bonds with single H2 O molecules as donors in the absence of sterically demanding substituents. Relativistic effects are critically important in the attraction. Such bonds are significantly weaker in neutral, strong σ-donor N-heterocyclic carbene (NHC) complexes (ca. 5 kcal mol(-1) ). The overall association (>11 kcal mol(-1) ), however, is strengthened by co-operative, synergistic classical hydrogen bonding when the NHC ligands bear NH units. Further manipulation of the interaction by ligands positioned trans to the carbene, is possible.

show abstract

Where gold meets a hydrogen bond?

Cited by 49 publications

References 44 publications

On the interaction between gold and silver metal atoms and DNA/RNA nucleobases – a comprehensive computational study of ground state properties

On the interaction between gold and silver metal atoms and DNA/RNA nucleobases – a comprehensive computational study of ground state properties

Do Gold(III) Complexes Form Hydrogen Bonds? An Exploration of Au^III Dicarboranyl Chemistry

Preparing Gold(I) for Interactions with Proton Donors: The Elusive [Au]⋅⋅⋅HO Hydrogen Bond

Contact Info

Product

Resources

About

Where gold meets a hydrogen bond?

Cited by 49 publications

References 44 publications

On the interaction between gold and silver metal atoms and DNA/RNA nucleobases – a comprehensive computational study of ground state properties

On the interaction between gold and silver metal atoms and DNA/RNA nucleobases – a comprehensive computational study of ground state properties

Do Gold(III) Complexes Form Hydrogen Bonds? An Exploration of AuIII Dicarboranyl Chemistry

Preparing Gold(I) for Interactions with Proton Donors: The Elusive [Au]⋅⋅⋅HO Hydrogen Bond

Contact Info

Product

Resources

About

Do Gold(III) Complexes Form Hydrogen Bonds? An Exploration of Au^III Dicarboranyl Chemistry