Tetrel bonds between PySiX3 and some nitrogenated bases: Hybridization,substitution, and cooperativity |
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| Affiliation: | 1. Saint Petersburg State University, Universitetskaya Nab. 7/9, St. Petersburg 199034, Russia;2. Saint Petersburg State Institute of Technology, Technical University, Moskovskii pr. 26, St. Petersburg 190013, Russia;3. Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049–001 Lisbon, Portugal;4. Department of Chemistry, Baku State University, Z. Xalilov Str. 23, Az 1148 Baku, Azerbaijan;1. Department of Chemistry, Faculty of Science, Khorramabad Branch, Islamic Azad University, Khorramabad, Iran;2. Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran;1. Institute of Chemistry, Jan Kochanowski University in Kielce, 15 G Świętokrzyska Str., 25-406 Kielce, Poland;2. Department of Inorganic Chemistry, Faculty of Chemistry, Gdańsk University of Technology, 11/12 G. Narutowicza Str., 80-233 Gdańsk, Poland;3. Shupyk National Medical Academy of Postgraduate Education (NMAPE), 9 Dorogozhytska Str., 04112 Kyiv, Ukraine;4. Department of Inorganic and Analytical Chemistry, Faculty of Pharmacy, Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Toruń, 2 Jurasza Str., 85-089 Bydgoszcz, Poland;1. Department of Chemistry, Jadavpur University, Kolkata 700032, India;2. Department of Chemistry, CICECO-Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro, Portugal;3. Departament de Química, Universitat de les IllesBalears, Crta. De Valldemossa km 7.5, 07122 Palma (Baleares), Spain;1. Institute of Functional Material Chemistry, National & Local United Engineering Laboratory for Power Batteries, Department of Chemistry, Northeast Normal University, Changchun, 130024, P. R. China;2. College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China |
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| Abstract: | Ab initio calculations have been performed to study the influence of hybridization, substitution, and cooperativity on the tetrel bond in the complexes of PySiX3 (Py = pyridine and X = halogen). The tetrel bond becomes stronger in the order of p-PySiF3⋯NCH(sp) < p-PySiF3⋯NHCH2(sp2) < p-PySiF3⋯NH3(sp3). The electron-donating group in the electron donor strengthens the tetrel bond, and this effect is mainly achieved through electrostatic and polarization interactions. Tetrel bonding displays cooperative effects with triel bonding and chalcogen bonding, characterized by shorter binding distances and greater electron densities. The cooperative effects between triel/chalcogen bond and tetrel bond have been analyzed by molecular electrostatic potentials and charge transfer. Energy decomposition indicates that many-body effects are mainly caused by polarization energy. The geometries of Si⋯N interaction and its applications in crystal materials have been characterized and evidenced by a CSD research. |
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| Keywords: | Triel bonds Tetrel bonds Synergistic effects |
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