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THEORETICAL INVESTIGATION OF SUPRAMOLECULAR Br···Br AND I···I CONTACTS IN TITANIUM, VANADIUM, AND TANTALUM CHALCOGENIDES

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Abstract

Short supramolecular Br···Br and I···I contacts in chalcogenides Ti4Se9I6, V4S9Br4, Ta4S9Br8, and Ta4Se9I8 with a square {M4Q9} core are theoretically studied by quantum chemical calculations within the density functional theory (ωB97XD/DZP-DKH) and the QTAIM topological analysis of the electron density distribution.

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REFERENCES

  1. M. N. Sokolov and V. P. Fedin. Coord. Chem. Rev. 2004, 248, 925. https://doi.org/10.1016/j.ccr.2004.03.021

    Article  CAS  Google Scholar 

  2. J.-R. Xiao, S.-H. Yang, F. Feng, H.-G. Xue, and S.-P. Guo. Coord. Chem. Rev. 2017, 347, 23. https://doi.org/10.1016/j.ccr.2017.06.010

    Article  CAS  Google Scholar 

  3. A. L. Gushchin, A. V. Rogachev, Y. S. Fomenko, and M. N. Sokolov. J. Struct. Chem., 2019, 60(10), 1531. https://doi.org/10.1134/S0022476619100019

    Article  CAS  Google Scholar 

  4. I. S. Fomenko, A. L. Gushchin, V. A. Nadolinny, N. N. Efimov, Y. A. Laricheva, and M. N. Sokolov. Eur. J. Inorg. Chem. 2018, 2018, 2965. https://doi.org/10.1002/ejic.201800449

    Article  CAS  Google Scholar 

  5. A. L. Gushchin, A. V. Rogachev, I. S. Fomenko, N. F. Romashev, V. A. Nadolinny, P. A. Abramov, Y. A. Laricheva, and M. N. Sokolov. Polyhedron 2019, 158, 458. https://doi.org/10.1016/j.poly.2018.11.035

    Article  CAS  Google Scholar 

  6. A. V. Rogachev, A. L. Gushchin, P. A. Abramov, E. A. Kozlova, C. Vicent, D. Piryazev, A. Barlow, M. Samoc,M. G. Humphrey, R. Llusar, V. P. Fedin, M. N. Sokolov. Eur. J. Inorg. Chem. 2015, 2015, 2865. https://doi.org/10.1002/ejic.201500319

    Article  CAS  Google Scholar 

  7. Y. V. Mironov, S. S. Yarovoi, D. Y. Naumov, S. G. Kozlova, V. N. Ikorsky, R. K. Kremer, A. Simon, andV. E. Fedorov. J. Phys. Chem. B 2005, 109, 23804. https://doi.org/10.1021/jp053572k

    Article  CAS  PubMed  Google Scholar 

  8. S. G. Kozlova, S. P. Gabuda, G. A. Berezovskii, D. P. Pischur, Y. V. Mironov, A. Simon, and V. E. Fedorov. J. Solid State Chem. 2008, 181, 2877. https://doi.org/10.1016/j.jssc.2008.07.013

    Article  CAS  Google Scholar 

  9. M. N. Sokolov, A. L. Gushchin, A. V. Virovets, E. V. Peresypkina, S. G. Kozlova, and V. P. Fedin. Inorg. Chem. 2004, 43, 7966. https://doi.org/10.1021/ic0489239

    Article  CAS  PubMed  Google Scholar 

  10. M. N. Sokolov, A. L. Gushchin, P. A. Abramov, A. V. Virovets, E. V. Peresypkina, S. G. Kozlova, B. A. Kolesov,C. Vicent, and V. P. Fedin. Inorg. Chem. 2005, 44, 8756. https://doi.org/10.1021/ic051014e

    Article  CAS  PubMed  Google Scholar 

  11. A. L. Gushchin, M. N. Sokolov, P. A. Abramov, N. F. Zakharchuk, and V. P. Fedin. J. Clust. Sci. 2008, 19, 659. https://doi.org/10.1007/s10876-008-0197-2

    Article  CAS  Google Scholar 

  12. P. A. Poltarak, V. Yu. Komarov, S. G. Kozlova, A. S. Sukhikh, S. B. Artemkina, and V. E. Fedorov. Inorg. Chim. Acta 2019, 488, 285. https://doi.org/10.1016/j.ica.2019.01.037

    Article  CAS  Google Scholar 

  13. G. R. Desiraju, P. S. Ho, L. Kloo, A. C. Legon, R. Marquardt, P. Metrangolo, P. Politzer, G. Resnati, andK. Rissanen. Pure Appl. Chem. 2013, 85, 1711. https://doi.org/10.1351/PAC-REC-12-05-10

    Article  CAS  Google Scholar 

  14. R. L. Sutar and S. M. Huber. ACS Catal. 2019, 9, 9622. https://doi.org/10.1021/acscatal.9b02894

    Article  CAS  Google Scholar 

  15. M. Saccone and L. Catalano. J. Phys. Chem. B 2019, 123, 9281. https://doi.org/10.1021/acs.jpcb.9b07035

    Article  CAS  PubMed  Google Scholar 

  16. R. F. W. Bader. Chem. Rev. 1991, 91, 893. https://doi.org/10.1021/cr00005a013

    Article  CAS  Google Scholar 

  17. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant,S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo,J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, D. J. Fox, in Gaussian09, Revision C.01, Gaussian, Inc., Wallingford, CT, 2010.

  18. T. Lu and F. Chen. J. Comput. Chem. 2011, 33, 580. https://doi.org/10.1002/jcc.22885

    Article  CAS  PubMed  Google Scholar 

  19. A. N. Usoltsev, N. A. Korobeynikov, A. S. Novikov, P. E. Plyusnin, B. A. Kolesov, V. P. Fedin, M. N. Sokolov, and S. A. Adonin. Inorg. Chem. 2020, 59, 17320. https://doi.org/10.1021/acs.inorgchem.0c02599

    Article  CAS  PubMed  Google Scholar 

  20. A. N. Usoltsev, S. A. Adonin, B. A. Kolesov, A. S. Novikov, V. P. Fedin, and M. N. Sokolov. Chem. Eur. J. 2020, 26, 13776. https://doi.org/10.1002/chem.202002014

    Article  CAS  PubMed  Google Scholar 

  21. S. A. Adonin, A. N. Novikov A. S. Usoltsev, B. A. Kolesov, V. P. Fedin, and M. N. Sokolov Inorg. Chem. 2020, 59, 3290. https://doi.org/10.1021/acs.inorgchem.9b03734

    Article  CAS  PubMed  Google Scholar 

  22. A. V. Chupina, V. R. Shayapov, A. S. Novikov, V. V. Volchek, E. Benassi, P. A. Abramov, and M. N. Sokolov Dalton Trans. 2020, 49, 1522. https://doi.org/10.1039/C9DT04043A

    Article  CAS  PubMed  Google Scholar 

  23. S. A. Adonin, M. A. Bondarenko, A. S. Novikov, P. A. Abramov, M. N. Sokolov, and V. P. Fedin CrystEngComm 2019, 21, 6666. https://doi.org/10.1039/C9CE01106D

    Article  CAS  Google Scholar 

  24. A. N. Usoltsev, S. A. Adonin, A. S. Novikov, D. G. Samsonenko, M. N. Sokolov, and V. P. Fedin CrystEngComm 2017, 19, 5934. https://doi.org/10.1039/C7CE01487B

    Article  CAS  Google Scholar 

  25. S. A. Adonin, I. D. Gorokh, P. A. Abramov, A. S. Novikov, I. V. Korolkov, M. N. Sokolov, and V. P. Fedin Eur.J. Inorg. Chem. 2017, 2017, 4925. https://doi.org/10.1002/ejic.201700908

    Article  CAS  Google Scholar 

  26. S. A. Adonin, I. D. Gorokh, A. S. Novikov, D. G. Samsonenko, P. E. Plyusnin, M. N. Sokolov, and V. P. Fedin Dalton Trans. 2018, 47, 2683. https://doi.org/10.1039/C7DT04779G

    Article  CAS  PubMed  Google Scholar 

  27. A. N. Usoltsev, S. A. Adonin, P. A. Abramov, A. S. Novikov, V. R. Shayapov, P. E. Plyusnin, I. V. Korolkov,M. N. Sokolov, and V. P. Fedin Eur. J. Inorg. Chem. 2018, 2018, 3264. https://doi.org/10.1002/ejic.201800383

    Article  CAS  Google Scholar 

  28. S. A. Adonin, I. D. Gorokh, A. S. Novikov, D. G. Samsonenko, I. V. Yushina, M. N. Sokolov, and V. P. Fedin CrystEngComm 2018, 20, 7766. https://doi.org/10.1039/C8CE01749B

    Article  CAS  Google Scholar 

  29. G. Cavallo, P. Metrangolo, R. Milani, T. Pilati, A. Priimagi, G. Resnati, and G. Terraneo. Chem. Rev. 2016, 116, 2478. https://doi.org/10.1021/acs.chemrev.5b00484

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  30. S. A. Adonin, A. S. Novikov, and V. P. Fedin, Russ. J. Coord. Chem. 2020, 46, 119. https://doi.org/10.1134/S1070328420020013

    Article  CAS  Google Scholar 

  31. S. A. Adonin, A. S. Novikov, and V. P. Fedin, Russ. J. Coord. Chem. 2020, 46, 37. https://doi.org/10.1134/S1070328420020013

    Article  CAS  Google Scholar 

  32. Yu. V. Torubaev, I. V. Skabitskii, V. V. Minin, E. A. Ugolkova, P. V. Rusina, and S. S. Shapovalov, Russ. J. Coord. Chem. 2020, 46, 850. https://doi.org/10.1134/S1070328420120088

    Article  CAS  Google Scholar 

  33. E. V. Artem’eva, O. K. Sharutina, V. V. Sharutin, and A. V. Bulanova, Russ. J. Inorg. Chem. 2020, 65, 22. https://doi.org/10.1134/S0036023620010039

    Article  CAS  Google Scholar 

  34. Yu. V. Torubaev, K. A. Lyssenko, and A. E. Popova, Russ. J. Coord. Chem. 2019, 45, 788. https://doi.org/10.1134/S1070328419110095

    Article  CAS  Google Scholar 

  35. E. V. Bartashevich and V. G. Tsirelson. Russ. Chem. Rev. 2014, 83, 1181. https://doi.org/10.1070/RCR4440

    Article  CAS  Google Scholar 

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Funding

The work was performed within the State Contract of the Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences for basic scientific research (Project No. 121031700315-2). 

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Authors and Affiliations

  1. St. Petersburg State University, St. Petersburg, Russia

    A. S. Novikov

  2. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    A. L. Gushchin

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Correspondence to A. S. Novikov or A. L. Gushchin.

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Russian Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 9, pp. 1421-1427.https://doi.org/10.26902/JSC_id79902

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Novikov, A.S., Gushchin, A.L. THEORETICAL INVESTIGATION OF SUPRAMOLECULAR Br···Br AND I···I CONTACTS IN TITANIUM, VANADIUM, AND TANTALUM CHALCOGENIDES. J Struct Chem 62, 1325–1331 (2021). https://doi.org/10.1134/S0022476621090018

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