Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate; Crystals; Vol. 10, iss. 3
| Parent link: | Crystals Vol. 10, iss. 3.— 2020.— [230, 13 p.] |
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| Erakunde egilea: | |
| Beste egile batzuk: | , , , , , , , |
| Gaia: | Title screen The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN?. Results of density functional theory (DFT) calculations followed by the topological analysis of the electron density distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the ?B97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I···S and I···N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4·{SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol. |
| Hizkuntza: | ingelesa |
| Argitaratua: |
2020
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| Gaiak: | |
| Sarrera elektronikoa: | https://doi.org/10.3390/cryst10030230 |
| Formatua: | Baliabide elektronikoa Liburu kapitulua |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=663073 |
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| 200 | 1 | |a Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate |f L. A. Soldatova, V. V. Suslonov, T. Yu. Kissler [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 63 tit.] | ||
| 330 | |a The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN?. Results of density functional theory (DFT) calculations followed by the topological analysis of the electron density distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the ?B97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I···S and I···N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4·{SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol. | ||
| 461 | |t Crystals | ||
| 463 | |t Vol. 10, iss. 3 |v [230, 13 p.] |d 2020 | ||
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a halogen bonding | |
| 610 | 1 | |a noncovalent interactions | |
| 610 | 1 | |a DFT | |
| 610 | 1 | |a QTAIM | |
| 610 | 1 | |a hypervalent iodine | |
| 610 | 1 | |a diaryliodonium salts | |
| 610 | 1 | |a thiocyanate | |
| 610 | 1 | |a галогенные соединения | |
| 701 | 1 | |a Soldatova |b L. A. |g Nataljya Sergeevna | |
| 701 | 1 | |a Suslonov |b V. V. |c Chemist |c Junior Researcher of Tomsk Polytechnic University |f 1992- |g Vitaly Valerjevich |3 (RuTPU)RU\TPU\pers\47036 |9 22630 | |
| 701 | 1 | |a Kissler |b T. Yu. |g Troyana | |
| 701 | 1 | |a Ivanov |b D. M. |g Daniil | |
| 701 | 1 | |a Novikov |b A. S. |g Alexander | |
| 701 | 1 | |a Yusubov |b M. S. |c chemist |c Professor of Tomsk Polytechnic University, Doctor of chemical sciences |f 1961- |g Mekhman Suleiman-Ogly (Suleimanovich) |3 (RuTPU)RU\TPU\pers\31833 | |
| 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 |3 (RuTPU)RU\TPU\pers\31287 |9 15465 | |
| 701 | 1 | |a Kukushkin |b V. Yu. |g Vadim | |
| 712 | 0 | 2 | |a Национальный исследовательский Томский политехнический университет |b Исследовательская школа химических и биомедицинских технологий |c (2017- ) |3 (RuTPU)RU\TPU\col\23537 |
| 801 | 2 | |a RU |b 63413507 |c 20211216 |g RCR | |
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| 856 | 4 | 0 | |u https://doi.org/10.3390/cryst10030230 |
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