Similarities and Differences of Hydridic and Protonic Hydrogen Bonding
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989592:15310/24:73627872 RIV/61989100:27740/24:10255172
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Similarities and Differences of Hydridic and Protonic Hydrogen Bonding
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
1439-7641
Volume of the periodical
25
Issue of the periodical within the volume
17
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
e202400403
UT code for WoS article
001265362400001
EID of the result in the Scopus database
2-s2.0-85198073831