Interplay of a Nitro-group and Metal Ions: from Coordinative Binding to Noncovalent Semicoordination; Inorganic Chemistry Frontiers; Vol. 11, iss. 13
| Parent link: | Inorganic Chemistry Frontiers.— .— London: Royal Society of Chemistry Vol. 11, iss. 13.— 2024.— P. 3961-3974 |
|---|---|
| Tác giả khác: | , , , , , , , , |
| Tóm tắt: | 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 |
| Ngôn ngữ: | Tiếng Anh |
| Được phát hành: |
2024
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| Những chủ đề: | |
| Truy cập trực tuyến: | https://doi.org/10.1039/D4QI00351A |
| Định dạng: | Điện tử Chương của sách |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=672752 |
MARC
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| 200 | 1 | |a Interplay of a Nitro-group and Metal Ions: from Coordinative Binding to Noncovalent Semicoordination |f V. V. Suslonov, N. S. Soldatova, D. M. Ivanov [et al.] | |
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| 300 | |a Title screen | ||
| 330 | |a 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 | ||
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| 461 | 1 | |t Inorganic Chemistry Frontiers |c London |n Royal Society of Chemistry | |
| 463 | 1 | |t Vol. 11, iss. 13 |v P. 3961-3974 |d 2024 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 701 | 1 | |a Suslonov |b V. V. |c Chemist |c Junior Researcher of Tomsk Polytechnic University |f 1992- |g Vitaly Valerjevich |9 22630 | |
| 701 | 1 | |a Soldatova |b N. S. |c organic chemist |c engineer of Tomsk Polytechnic University |f 1992- |g Nataliya Sergeevna |9 19363 | |
| 701 | 1 | |a Ivanov |b D. M. |c Chemist |c Senior researcher of Tomsk Polytechnic University, Candidate of chemical sciences |f 1992- |g Daniil Mikhaylovich |9 22632 | |
| 701 | 1 | |a Postnikov |b P. S. |c organic chemist |c Associate Professor of Tomsk Polytechnic University, Candidate of chemical sciences |f 1984- |g Pavel Sergeevich |9 15465 | |
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| 701 | 1 | |a Kukushkin |b V. Yu. |g Vadim Yurjevich | |
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