O-Li⋯O and C-Li⋯C lithium bonds in small closed shell and open shell systems as analogues of hydrogen bonds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00640065" target="_blank" >RIV/61388963:_____/25:00640065 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1515/pac-2025-0532" target="_blank" >https://doi.org/10.1515/pac-2025-0532</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1515/pac-2025-0532" target="_blank" >10.1515/pac-2025-0532</a>
Alternative languages
Result language
angličtina
Original language name
O-Li⋯O and C-Li⋯C lithium bonds in small closed shell and open shell systems as analogues of hydrogen bonds
Original language description
Hydrogen bonded complexes and their lithium bonded analogues are investigated using DFT CAM-B3LYP quantum chemistry methods. The accuracy of DFT is verified by CCSD(T) calculations. Structures, binding energies, and Hirshfeld charge and spin densities for several charged closed shell and neutral open shell oxygen-containing complexes with O-H & ctdot,O and O-Li & ctdot,O bonds are compared. We also studied H-bonded and Li-bonded C-H & ctdot,C and C-Li & ctdot,C complexes in which the hydrogen and lithium bond donor and bond acceptor act through carbon-containing groups. Attention is paid to the bonding character in the model (H3C)2-CH-Li-CH-(CH3)2 (diisopropyllithium) doublet. Its binding energy with respect to the isopropyllithium and the isopropyl radical is45 kJ/mol. The potential energy curve for the transfer of the lithium atom between the two carbon atoms shows double minima with a barrier of 11 kJ/mol. The Hirshfeld charge and spin density analysis shows that the charge transfer from the isopropyl radical to the isopropyllithium molecule occurs, and in combination with electrostatic interaction and (about 25 %) dispersion contribution are responsible for the formation of the Li-bonded (H3C)2-CH-Li-CH-(CH3)2 complex.
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
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Pure and Applied Chemistry
ISSN
0033-4545
e-ISSN
1365-3075
Volume of the periodical
97
Issue of the periodical within the volume
10
Country of publishing house
DE - GERMANY
Number of pages
16
Pages from-to
1419-1434
UT code for WoS article
001549968200001
EID of the result in the Scopus database
2-s2.0-105013853041