Parametric Evaluation of the Energy of Tetrel Bonds in Complexes of Tetrahedral Molecules with Ammonia and Halide Anions

E. V. Bartashevich; Барташевич Е. В.; S. E. Mukhitdinova; Мухитдинова С. Э.; I. V. Klyuev; Клюев И. В.; V. G. Tsirelson; Цирельсон В. Г.

doi:10.31857/S0044453723110043

Parametric Evaluation of the Energy of Tetrel Bonds in Complexes of Tetrahedral Molecules with Ammonia and Halide Anions

作者: Bartashevich E.V.¹, Mukhitdinova S.E.¹, Klyuev I.V.¹, Tsirelson V.G.¹^,2
隶属关系:
1. South Ural State University (National Research University)
2. Mendeleev University of Chemical Technology of Russia
期: 卷 97, 编号 11 (2023)
页面: 1611-1619
栏目: СТРОЕНИЕ ВЕЩЕСТВА И КВАНТОВАЯ ХИМИЯ
##submission.dateSubmitted##: 27.02.2025
##submission.datePublished##: 01.11.2023
URL: https://medjrf.com/0044-4537/article/view/669178
DOI: https://doi.org/10.31857/S0044453723110043
EDN: https://elibrary.ru/KWPBDF
ID: 669178

如何引用文章

全文:

开放存取

##reader.subscriptionAccessGranted##
受限制的访问

订阅存取

详细
作者简介
参考
补充文件
统计

详细

The electronic properties of weak and strong tetrel bonds (TtBs) formed by the elements of the carbon subgroup Tt = C, Si, Ge, Sn, Pb, which provide their subatomic electrophilic site for noncovalent interactions, have been studied. Generalized quantitative models for evaluating the energy of tetrel bonds were obtained for a large sample of molecular complexes formed by halide anions or ammonia molecule with tetrahedral molecules used as an example. The replacement of the nucleophilic fragment in the complexes leads to different trends for the dependences of the interaction energy on the electronic characteristic of the bond. The minimum of the electrostatic potential on the line of the tetrel bond proved to be the most universal factor suitable for quantitative comparison of both weak and relatively strong bonds within a single parametric model.

关键词

tetrel bond, electron density, electrostatic potential, potential that acts on the electron in a molecule

参考

Politzer P., Murray J.S. // Theor. Chem. Accounts Theory, Comput. Model. (Theoretica Chim. Acta). 2002. V. 108. № 3. P. 134.
Bartashevich E.V., Matveychuk Y.V., Mukhitdinova S.E. et al. // Theor. Chem. Acc. 2020. V. 139. № 2. P. 26.
Legon A.C. // Phys. Chem. Chem. Phys. 2017. V. 19. № 23. P. 14884.
Alkorta I., Elguero J., Frontera A. // Crystals. 2020. V. 10. № 3. P. 180.
Grabowski S.J. // Phys. Chem. Chem. Phys. 2014. V. 16. № 5. P. 1824.
Daolio A., Scilabra P., Terraneo G. et al. // Coord. Chem. Rev. 2020. V. 413. P. 213265.
Scilabra P., Kumar V., Ursini M. et al. // J. Mol. Model. 2018. V. 24. № 1. P. 37.
Scheiner S. // J. Phys. Chem. A. 2018. V. 122. № 9. P. 2550.
Hou M., Liu Z., Li Q. // Int. J. Quantum Chem. 2020. V. 120. № 15. P. e26251.
Scheiner S. // Phys. Chem. Chem. Phys. 2021. V. 23. № 10. P. 5702.
Zierkiewicz W., Michalczyk M., Scheiner S. // Molecules. 2018. V. 23. № 6. P. 1416.
Grabowski S. // Molecules. 2018. V. 23. № 5. P. 1183.
Scheiner S. // Ibid. 2018. V. 23. № 5. P. 1147.
Liu M., Li Q., Cheng J. et al. // J. Chem. Phys. 2016. V. 145. № 22. P. 224310.
Frontera A., Bauzá A. // Chem. – A Eur. J. 2018. V. 24. № 62. P. 16582.
Бейдер Р. Атомы в молекулах: Квантовая теория. М.: Мир, 2001. 533 с.
Bader R.F.W. // J. Phys. Chem. A. 1998. V. 102. № 37. P. 7314.
Tsirelson V.G. // The Quantum Theory of Atoms in Molecules. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA. 2007. P. 257.
Pendás A.M., Francisco E., Blanco A.M. et al. // Chem. – A Eur. J. 2007. V. 13. № 33. P. 9362.
Espinosa E., Molins E., Lecomte C. // Chem. Phys. Lett. 1998. V. 285. № 3–4. P. 170.
Mata I., Alkorta I., Espinosa E. et al. // Ibid. 2011. V. 507. № 1–3. P. 185.
Espinosa E., Alkorta I., Elguero J. et al. // J. Chem. Phys. 2002. V. 117. № 12. P. 5529.
Vener M.V., Egorova A.N., Churakov A.V. et al. // J. Comput. Chem. 2012. V. 33. № 29. P. 2303.
Bushmarinov I.S., Lyssenko K.A., Antipin M.Y. // Russ. Chem. Rev. 2009. V. 78. № 4. P. 283.
Ananyev I.V., Karnoukhova V.A., Dmitrienko A.O. et al. // J. Phys. Chem. A. 2017. V. 121. № 23. P. 4517.
Bartashevich E.V., Tsirelson V.G. // Russ. Chem. Rev. 2014. V. 83. № 12. P. 1181.
Kuznetsov M.L. // Molecules. 2019. V. 24. № 15. P. 2733.
Kuznetsov M.L. // Int. J. Quantum Chem. 2019. V. 119. № 8. P. e25869.
Bartashevich E.V., Tsirelson V.G. // Phys. Chem. Chem. Phys. 2013. V. 15. № 7. P. 2530.
Alkorta I., Legon A. // Molecules. 2017. V. 22. № 10. P. 1786.
Granovsky A.A. Firefly version 8, http://classic.chem.msu.su/gran/firefly/index.html.
Adamo C., Barone V. // J. Chem. Phys. 1999. V. 110. № 13. P. 6158.
Jorge F.E., Neto A.C., Camiletti G.G. et al. // Ibid. 2009. V. 130. № 6. P. 064108.
Bartashevich E.V., Mukhitdinova S.E., Klyuev I.V. et al. // Molecules. 2022. V. 27. № 17. P. 5411.
Lu T., Chen F. // J. Comput. Chem. 2012. V. 33. № 5. P. 580.
Colombant D., Manheimer W., Ott E. // Phys. Rev. Lett. 1984. V. 53. № 5. P. 446.
Statistica: 13. TIBCO Software Inc, http://statsoft.ru/#tab-STATISTICA-link
Vener M.V., Shishkina A.V., Rykounov A.A. et al. // J. Phys. Chem. A 2013. V. 117. № 35. P. 8459.
Mata I., Alkorta I., Espinosa E. et al. // Chem. Phys. Lett. V. 508. № 4–6. P. 332.