Interplay of a Nitro-group and Metal Ions: from Coordinative Binding to Noncovalent Semicoordination; Inorganic Chemistry Frontiers; Vol. 11, iss. 13

Interplay of a Nitro-group and Metal Ions: from Coordinative Binding to Noncovalent Semicoordination; Inorganic Chemistry Frontiers; Vol. 11, iss. 13

Bibliographic Details
Parent link:Inorganic Chemistry Frontiers.— .— London: Royal Society of Chemistry
Vol. 11, iss. 13.— 2024.— P. 3961-3974
Other Authors: Suslonov V. V. Vitaly Valerjevich, Soldatova N. S. Nataliya Sergeevna, Ivanov D. M. Daniil Mikhaylovich, Postnikov P. S. Pavel Sergeevich, Rosa M. G. Maria Gomila, Frontera A. Antonio, Semenov A. V. Artem Valerjevich, Kukushkin V. Yu. Vadim Yurjevich, Bokach N. A. Nadezhda Arsenjevna
Summary:Title screen
The characteristic feature of the solid-state structures of the iodonium Group 10 tetracyanidometallates [Ar1Ar2I]2[Ni(CN)4]·CH2Cl2 (Ar1/Ar2 = 2,4,6-(MeO)3C6H2/4-NO2-C6H4; 1·CH2Cl2), [Ar1R2I]2[Pd(CN)4]·MeNO2 (2·MeNO2), and [Ar1Ar2I]2[Pt(CN)4]·MeNO2 (3·MeNO2) is the presence of M···ONO2 semicoordination occurred between any one of the metal sites and the nitroaryl-group. Although there should be a continuum between covalent and noncovalent interactions, both in geometry and bonding description, we succeeded to identify interatomic distances and the corresponding intervals, which are responsible for covalent (2.0–2.3 Å) and noncovalent (>2.5 Å) bindings of various nitro-groups. The geometric parameters of the three structures are in good agreement with the latter range. The noncovalent interactions, including the M···ONO2 interactions and I+···NC–M(CN)3 halogen bonds (HaB), were explored using DFT calculations. Several computational techniques, such as molecular electrostatic potential (MEP) surfaces, QTAIM/NCIplot topological analysis, natural bond orbital (NBO), and energy decomposition analysis (EDA using the Kitaura–Morokuma method) were employed to comprehensively characterize these interactions. Theoretical insights revealed that both M···ONO2 and HaB interactions significantly affect the molecular structures. In-depth examinations using NBO and EDA methods highlighted the predominant influence of electrostatic effects and confirmed the LP(ONO2)→σ*(M–C) charge transfer. This study is the first that found a place of the NO2-group semicoordination in the palette of metal-involving interactions of a nitro-group
Текстовый файл
AM_Agreement
Language:English
Published: 2024
Subjects:
электронный ресурс
труды учёных ТПУ
Online Access:https://doi.org/10.1039/D4QI00351A
Format: xMaterials Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=672752

Similar Items

Similar Items