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Inne
Pd and Pt Metal Atoms as Electron Donors in σ-Hole Bonded Complexes
Autorzy
Rok wydania
2023
Czasopismo
Physical Chemistry Chemical Physics
Numer woluminu
25
Strony
26172-26184
DOI
10.1039/d3cp03171c
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Quantum calculations provide a systematic assessment of the ability of Group 10 transition metals M=Pd and Pt to act as electron donor within the context of pnicogen, chalcogen, and halogen bonds. These M atoms are coordinated in a square planar geometry, attached to two N atoms of a modified phenanthrene unit, as well as two ligand atoms Cl, Br, or I. As Lewis acid, a series of AFn molecules were chosen, which could form a pnicogen bond (A=P, As, Sb), chalcogen bond (A=S, Se, Te) or halogen bond (A=Cl, Br, I) with M. These noncovalent bonds are fairly strong, varying between 6 and 20 kcal/mol, with the occupied dz2 orbital of M acting as the origin of charge transferred to the acid. Pt forms somewhat stronger bonds than Pd, and bond strength rises with the size of the A atom of the acid. Within the context of the smaller A atoms, the bond strength rises in the order pnicogen < chalcogen < halogen, but this distinction vanishes for the fifth-row A atoms. The nature of the ligand atoms on M has little bearing on the bond strength. Based on the Harmonic Oscillator Model of Aromaticity (HOMA) index, the ZB, YB and XB bonds were shown to have only a subtle effect on the ring electronic structures.
Słowa kluczowe
pnicogen bond, chalcogen bond, halogen bond, electrostatic potential, energy decomposition, aromaticity
Licencja otwartego dostępu
Licencja ta pozwala na kopiowanie, zmienianie, remiksowanie, rozprowadzanie, przedstawienie i wykonywanie utworu jedynie w celach niekomercyjnych. Warunek ten nie obejmuje jednak utworów zależnych (mogą zostać objęte inną licencją).
Pełny tekst licencji: https://creativecommons.org/licenses/by-nc/4.0/legalcode
Adres publiczny
http://dx.doi.org/10.1039/D3CP03171C
Strona internetowa wydawcy
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