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1. Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate

Author

Natalia S. Soldatova, Vitalii V. Suslonov, Troyana Yu. Kissler, Daniil M. Ivanov, Alexander S. Novikov, Mekhman S. Yusubov, Pavel S. Postnikov, and Vadim Yu. Kukushkin

Subjects
halogen bonding, noncovalent interactions, dft, qtaim, hypervalent iodine, diaryliodonium salts, thiocyanate, Crystallography, QD901-999
Abstract

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 ωB97XD/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.

Published
2020
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2. Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate

Author

Pavel S. Postnikov, Troyana Yu. Kissler, Mekhman S. Yusubov, Daniil M. Ivanov, Vitalii V. Suslonov, Vadim Yu. Kukushkin, Natalia S. Soldatova, and Alexander S. Novikov

Subjects
qtaim, General Chemical Engineering, Supramolecular chemistry, Crystal structure, 010402 general chemistry, 01 natural sciences, Inorganic Chemistry, noncovalent interactions, chemistry.chemical_compound, lcsh:QD901-999, Non-covalent interactions, General Materials Science, chemistry.chemical_classification, thiocyanate, Halogen bond, Thiocyanate, 010405 organic chemistry, Chemistry, halogen bonding, noncovalent interactions, DFT, QTAIM, hypervalent iodine, diaryliodonium salts, thiocyanate, Intermolecular force, Atoms in molecules, dft, Condensed Matter Physics, 0104 chemical sciences, Crystallography, hypervalent iodine, halogen bonding, diaryliodonium salts, Density functional theory, lcsh:Crystallography
Abstract

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&ndash, 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 &omega, B97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I&middot, &middot, S and I&middot, N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4&middot, {SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol.

Published
2020

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