1,2,4-Oxadiazole Ring as the Halogen-Bond Acceptor: The Case Study of Dibenzoiodolium 1,2,4-Oxadiazolates; Crystal Growth & Design; Vol. 25, iss. 2
| Parent link: | Crystal Growth & Design.— .— Washington: ACS Publications Vol. 25, iss. 2.— 2025.— P. 287-296 |
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| Daljnji autori: | , , , , , , , |
| Sažetak: | Title screen Three dibenzoiodolium 3-aryl-1,2,4-oxadiazolates (4a–c) were synthesized and characterized by 1H and 13C{H} NMR as well as HRMS in both positive and negative modes. The solid-state structures of these compounds were determined by X-ray diffraction. Two of them were obtained as isostructural monohydrates (4a·H2O and 4b·H2O), whereas the third structure (4c) represents a monocomponent system. In the case of 4c, the I···N halogen bonding (HaB) involving the N4 atom of the heterocyclic anion was identified, which is the first report on the 1,2,4-oxadiazole ring acting as a HaB acceptor. Moreover, in all structures, strong I···O HaBs between the iodine(III) center and the exocyclic oxygen atom of the 1,2,4-oxadiazolate anion were revealed, including the rare example of the bifurcate I···(O,O) HaB with two different anions (4c). DFT calculations using periodic boundary conditions confirmed the existence and the nature of these interactions Текстовый файл AM_Agreement |
| Jezik: | engleski |
| Izdano: |
2025
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| Teme: | |
| Online pristup: | https://doi.org/10.1021/acs.cgd.4c01303 |
| Format: | Elektronički Poglavlje knjige |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=678659 |
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| 200 | 1 | |a 1,2,4-Oxadiazole Ring as the Halogen-Bond Acceptor: The Case Study of Dibenzoiodolium 1,2,4-Oxadiazolates |f Artem V. Semenov, Sergey V. Baykov, Irina I. Fedorova [et al.] | |
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| 300 | |a Title screen | ||
| 330 | |a Three dibenzoiodolium 3-aryl-1,2,4-oxadiazolates (4a–c) were synthesized and characterized by 1H and 13C{H} NMR as well as HRMS in both positive and negative modes. The solid-state structures of these compounds were determined by X-ray diffraction. Two of them were obtained as isostructural monohydrates (4a·H2O and 4b·H2O), whereas the third structure (4c) represents a monocomponent system. In the case of 4c, the I···N halogen bonding (HaB) involving the N4 atom of the heterocyclic anion was identified, which is the first report on the 1,2,4-oxadiazole ring acting as a HaB acceptor. Moreover, in all structures, strong I···O HaBs between the iodine(III) center and the exocyclic oxygen atom of the 1,2,4-oxadiazolate anion were revealed, including the rare example of the bifurcate I···(O,O) HaB with two different anions (4c). DFT calculations using periodic boundary conditions confirmed the existence and the nature of these interactions | ||
| 336 | |a Текстовый файл | ||
| 371 | 0 | |a AM_Agreement | |
| 461 | 1 | |t Crystal Growth & Design |c Washington |n ACS Publications | |
| 463 | 1 | |t Vol. 25, iss. 2 |v P. 287-296 |d 2025 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 701 | 1 | |a Semenov |b A. V. |g Artem Valerjevich |f 1997- |c Chemist |c Research Engineer of Tomsk Polytechnic University |y Tomsk |7 ba |8 eng |9 89056 | |
| 701 | 1 | |a Baykov |b S. V. |c chemist |c Researcher at Tomsk Polytechnic University, Candidate of Chemical Sciences |f 1987- |g Sergey Valentinovich |9 22856 | |
| 701 | 1 | |a Fedorova |b I. |g Irina | |
| 701 | 1 | |a Soldatova |b N. S. |c organic chemist |c engineer of Tomsk Polytechnic University |f 1992- |g Nataliya Sergeevna |3 (RuTPU)RU\TPU\pers\36289 |9 19363 | |
| 701 | 1 | |a Geyl |b K. K. |g Kirill Konstantinovich | |
| 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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