Can Silver(I) Act as a Hydrogen-Bond Acceptor? Spectroscopic and Computational Exploration of the Ag···H+ Bonds in the Gas Phase and in Solvent

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00643661" target="_blank" >RIV/61388963:_____/25:00643661 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.inorgchem.5c03415" target="_blank" >https://doi.org/10.1021/acs.inorgchem.5c03415</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.5c03415" target="_blank" >10.1021/acs.inorgchem.5c03415</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Can Silver(I) Act as a Hydrogen-Bond Acceptor? Spectroscopic and Computational Exploration of the Ag···H+ Bonds in the Gas Phase and in Solvent

Popis výsledku v původním jazyce

Recent experiments highlighted the significance of Au(I)···H interactions in the structures of Au(I)-containing materials as well as in catalysis. However, they also raised the important question of whether similar interactions could be observed for Ag(I) and Cu(I) analogues of Au(I). Herein, we present experimental and computational evidence for the formation of hydrogen bonds between the Ag(I) center and the dimethylammonium group of protonated bis(1-adamantyl)(2-(dimethylamino)phenyl)phosphine ligand (1). We support this in the gas phase by employing infrared (IR) photodissociation spectroscopy correlated with quantum chemical (QC) computations. For the Ag(I) complex (1AgCl2H) in solution, we show by correlating the nuclear magnetic resonance data and QC calculations that the formation of the Ag(I)···H bond competes with the formation of the Cl···H bond depending on the polarity of the environment. We evaluated interaction energies between the dimethylammonium group and the central metal across the coinage metal series (Au/Ag/Cu) using the relativistic CCSD(T) method. Furthermore, employing wave function analysis, we gained qualitative insight into Au/Ag/Cu···H bonding at the electronic level. The definition of Ag(I)···H interactions thus extends horizons in silver(I) chemistry.

Název v anglickém jazyce

Can Silver(I) Act as a Hydrogen-Bond Acceptor? Spectroscopic and Computational Exploration of the Ag···H+ Bonds in the Gas Phase and in Solvent

Popis výsledku anglicky

Recent experiments highlighted the significance of Au(I)···H interactions in the structures of Au(I)-containing materials as well as in catalysis. However, they also raised the important question of whether similar interactions could be observed for Ag(I) and Cu(I) analogues of Au(I). Herein, we present experimental and computational evidence for the formation of hydrogen bonds between the Ag(I) center and the dimethylammonium group of protonated bis(1-adamantyl)(2-(dimethylamino)phenyl)phosphine ligand (1). We support this in the gas phase by employing infrared (IR) photodissociation spectroscopy correlated with quantum chemical (QC) computations. For the Ag(I) complex (1AgCl2H) in solution, we show by correlating the nuclear magnetic resonance data and QC calculations that the formation of the Ag(I)···H bond competes with the formation of the Cl···H bond depending on the polarity of the environment. We evaluated interaction energies between the dimethylammonium group and the central metal across the coinage metal series (Au/Ag/Cu) using the relativistic CCSD(T) method. Furthermore, employing wave function analysis, we gained qualitative insight into Au/Ag/Cu···H bonding at the electronic level. The definition of Ag(I)···H interactions thus extends horizons in silver(I) chemistry.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA25-15887S" target="_blank" >GA25-15887S: Magnetické a vazebné vlastnosti metalaboranů jako funkce navázaných kationtů kovů: Vzájemné působení teorie a experimentu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

1520-510X

Svazek periodika

64

Číslo periodika v rámci svazku

50

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

24411-24422

Kód UT WoS článku

001634111800001

EID výsledku v databázi Scopus

2-s2.0-105025201626