dc.contributor.author |
Özdemir, N. |
|
dc.contributor.author |
Kaloğlu, M. |
|
dc.contributor.author |
Kaloğlu, N. |
|
dc.contributor.author |
Gürbüz, N. |
|
dc.contributor.author |
Özdemir, İ. |
|
dc.date.accessioned |
2022-10-06T12:55:17Z |
|
dc.date.available |
2022-10-06T12:55:17Z |
|
dc.date.issued |
2022 |
|
dc.identifier.issn |
24701556 (ISSN) |
|
dc.identifier.uri |
http://hdl.handle.net/11616/72669 |
|
dc.description.abstract |
An N-ethylphthalimide functionalized 1,3-dialkylbenzimidazolium salt has been synthesized and characterized by elemental analysis, FTIR, 1H NMR, and 13C NMR spectroscopy. Crystal structures of the salt and two palladium complexes were determined by single-crystal X-ray diffraction studies. Theoretical calculations were obtained by density functional theory (DFT) methods at the HSEh1PBE/SDD level of theory. Structural parameters of the compounds are well represented by DFT calculations. Noncovalent interactions in the compounds have also been studied through two-dimensional fingerprint plots based on Hirshfeld surface analysis. Frontier molecular orbitals (HOMO-LUMO) and their energy gap were determined to explore the stability of the molecules. The large HOMO-LUMO energy gaps point out a high kinetic stability of the compounds in their electron transfer. © 2021 Taylor & Francis Group, LLC. |
|
dc.source |
Inorganic and Nano-Metal Chemistry |
|
dc.title |
Synthesis, characterization, crystal structure, Hirshfeld surface analysis, and theoretical study on a N-heterocyclic carbene salt and two NHC–palladium complexes |
|