Square-planar Pt (II) and Ir (I) complexes as the Lewis bases: donor—acceptor adducts with group 13 Trihalides and Trihydrides
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60077344%3A_____%2F19%3A00503345" target="_blank" >RIV/60077344:_____/19:00503345 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.inorgchem.8b02765" target="_blank" >https://pubs.acs.org/doi/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>
Alternative languages
Result language
angličtina
Original language name
Square-planar Pt (II) and Ir (I) 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 YZ3 (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)3X]0 and cis-[Pt(NH3)2X2]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 z2 atomic orbital of the metal M atom to the empty valence p z 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·(YZ3) adducts with M·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·B bonds had covalent character although MX·BZ3 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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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
10401 - Organic chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
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
2-s2.0-85063260986