Square-Planar Pt(II) and WI) Complexes as the Lewis Bases: Donor Acceptor Adducts with Group 13 Trihalides and Trihydrides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12110%2F19%3A43899122" target="_blank" >RIV/60076658:12110/19:43899122 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60076658:12310/19:43899122 RIV/00216208:11320/19:10405720

Výsledek na webu

<a href="https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.8b02765" target="_blank" >https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.8b02765</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.8b02765" target="_blank" >10.1021/acs.inorgchem.8b02765</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Square-Planar Pt(II) and WI) Complexes as the Lewis Bases: Donor Acceptor Adducts with Group 13 Trihalides and Trihydrides

Popis výsledku v původním jazyce

The stability and properties of donor acceptor adducts of square-planar Pt(II) and Ir(I) complexes (designated as PtX, IrX, or generally MX complexes) with trihydrides and trihalides of group 13 elements of general formula YZ(3) (Y = B, Al, Ga; Z = H, F, Cl, Br) were studied theoretically using DFT methodology in the gas phase. MX complexes were represented by wide range of the ligand environment which included model complexes [Ir(NH3)(3)X](0) and cis-[Pt(NH3)(2)X-2](0) (X = H, CH3, F, Cl, Br) and isoelectronic complexes [Ir(NNN)(CH3)](0) and [Pt(NCN)(CH3)](0) with tridentate NNN and NCN pincer ligands. MX complexes acted as the Lewis bases donating electron density from the doubly occupied 5d(z)(2) M = Ira), Pt(II) Y = B. AI, Ga atomic orbital of the metal M atom to the empty valence p, orbital of Y whose evidence was clearly provided by the natural atomic orbital (NAO) analysis. This charge transfer led to the formation of pentacoordinated square pyramidal MX&quot;(YZ3) adducts with M&quot;Y dative bond. Binding energies were 44.7 and 75.2 kcal/mol for interaction of GaF3 as the strongest acid with PtNCN and IrNNN pincer ligands complexes. Only M.13 bonds had covalent character although MX&quot;13Z3 adducts were the least stable due to large values of Pauli repulsion and deformation energies. The highest degree of covalent character was found for adducts of BH3 in all series of structures studied. Al and Ga adducts showed remarkably similar behavior with respect to geometry and binding energies.

Název v anglickém jazyce

Square-Planar Pt(II) and WI) Complexes as the Lewis Bases: Donor Acceptor Adducts with Group 13 Trihalides and Trihydrides

Popis výsledku anglicky

The stability and properties of donor acceptor adducts of square-planar Pt(II) and Ir(I) complexes (designated as PtX, IrX, or generally MX complexes) with trihydrides and trihalides of group 13 elements of general formula YZ(3) (Y = B, Al, Ga; Z = H, F, Cl, Br) were studied theoretically using DFT methodology in the gas phase. MX complexes were represented by wide range of the ligand environment which included model complexes [Ir(NH3)(3)X](0) and cis-[Pt(NH3)(2)X-2](0) (X = H, CH3, F, Cl, Br) and isoelectronic complexes [Ir(NNN)(CH3)](0) and [Pt(NCN)(CH3)](0) with tridentate NNN and NCN pincer ligands. MX complexes acted as the Lewis bases donating electron density from the doubly occupied 5d(z)(2) M = Ira), Pt(II) Y = B. AI, Ga atomic orbital of the metal M atom to the empty valence p, orbital of Y whose evidence was clearly provided by the natural atomic orbital (NAO) analysis. This charge transfer led to the formation of pentacoordinated square pyramidal MX&quot;(YZ3) adducts with M&quot;Y dative bond. Binding energies were 44.7 and 75.2 kcal/mol for interaction of GaF3 as the strongest acid with PtNCN and IrNNN pincer ligands complexes. Only M.13 bonds had covalent character although MX&quot;13Z3 adducts were the least stable due to large values of Pauli repulsion and deformation energies. The highest degree of covalent character was found for adducts of BH3 in all series of structures studied. Al and Ga adducts showed remarkably similar behavior with respect to geometry and binding energies.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

<a href="/cs/project/GA16-06240S" target="_blank" >GA16-06240S: Struktura a dynamika organokovových komplexů v biologickém prostředí.</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

58

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

3616-3626

Kód UT WoS článku

000461978700012

EID výsledku v databázi Scopus

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