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

Result code in 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>

Alternative codes found

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

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10402 - Inorganic and nuclear chemistry

Project

<a href="/en/project/GA16-06240S" target="_blank" >GA16-06240S: Structure and dynamics of organometallic complexes in bio-environment.</a><br>

Continuities

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

Publication year

2019

Confidentiality

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

Name of the periodical

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

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Volume of the periodical

58

Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

3616-3626

UT code for WoS article

000461978700012

EID of the result in the Scopus database

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