Similarities and Differences of Hydridic and Protonic Hydrogen Bonding

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00587948" target="_blank" >RIV/61388963:_____/24:00587948 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/24:73627872 RIV/61989100:27740/24:10255172

Výsledek na webu

<a href="https://doi.org/10.1002/cphc.202400403" target="_blank" >https://doi.org/10.1002/cphc.202400403</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.202400403" target="_blank" >10.1002/cphc.202400403</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Similarities and Differences of Hydridic and Protonic Hydrogen Bonding

Popis výsledku v původním jazyce

Ab initio calculations were employed to investigate the interactions between selected electron-donating groups, characterized by M-H bonds (where M represents a transition metal and H denotes a hydridic hydrogen), and electron-accepting groups featuring both sigma- and pi-holes. The study utilized the omega B97X-D3BJ/def2-TZVPPD level of theory. Hydridic hydrogen complexes were found in all complexes with sigma- and pi-holes. A comparative analysis was conducted on the properties hydridic H-bond complexes, presented here and those studied previously, alongside an extended set of protonic H-bonds complexes. While the stabilization energies changes in M-H bond lengths, vibrational frequencies, intensities of the spectral bands, and charge transfer for these complexes are comparable, the nature of hydridic and protonic H-bonds fundamentally differ. In protonic H-bond complexes, the main stabilization forces arise from electrostatic contributions, while in hydridic H-bond complexes, dispersion energy, is the primary stabilization factor due to the excess of electrons and thus larger polarizability at hydridic H. The finding represents an important characteristic that distinguishes hydridic H-bonding from protonic H-bonds.

Název v anglickém jazyce

Similarities and Differences of Hydridic and Protonic Hydrogen Bonding

Popis výsledku anglicky

Ab initio calculations were employed to investigate the interactions between selected electron-donating groups, characterized by M-H bonds (where M represents a transition metal and H denotes a hydridic hydrogen), and electron-accepting groups featuring both sigma- and pi-holes. The study utilized the omega B97X-D3BJ/def2-TZVPPD level of theory. Hydridic hydrogen complexes were found in all complexes with sigma- and pi-holes. A comparative analysis was conducted on the properties hydridic H-bond complexes, presented here and those studied previously, alongside an extended set of protonic H-bonds complexes. While the stabilization energies changes in M-H bond lengths, vibrational frequencies, intensities of the spectral bands, and charge transfer for these complexes are comparable, the nature of hydridic and protonic H-bonds fundamentally differ. In protonic H-bond complexes, the main stabilization forces arise from electrostatic contributions, while in hydridic H-bond complexes, dispersion energy, is the primary stabilization factor due to the excess of electrons and thus larger polarizability at hydridic H. The finding represents an important characteristic that distinguishes hydridic H-bonding from protonic H-bonds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

1439-7641

Svazek periodika

25

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

e202400403

Kód UT WoS článku

001265362400001

EID výsledku v databázi Scopus

2-s2.0-85198073831