Mulliken charge characteristics of titanocene dicarboranyl: specifics of the use of polarization and diffuse wave functions

Cover Page

Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

Abstract

A systematic analysis of the orbital populations of a structurally complex organometallic complex was carried out in the Mulliken approximation using popular computing methods based on basis sets, extended with polarization and diffuse wave functions, traditionally used to describe electronically-excited states and coordinative interactions in complex compounds. A conclusion is drawn on the limitations of Mulliken’s classical approach.

Full Text

Restricted Access

About the authors

G. V. Loukova

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Author for correspondence.
Email: gloukova@mail.ru
Russian Federation, Chernogolovka, Moscow Region

A. A. Milov

Southern Scientific Center, Russian Academy of Sciences

Email: gloukova@mail.ru
Russian Federation, Rostov-on-Don

References

  1. Metallocene Complexes as Catalysts for Olefin Polymerization, H.G. Ed. Alt // Coord. Chem. Rev. 2006. V. 250. № 1–2.
  2. Loukova G.V. Springer Handbook of Inorganic Photochemistry. Chapter 19 / Eds.: D. Bahnemann, A. O. T. Patrocinio. Springer Handbooks. Cham: Springer, 2022. P. 459.
  3. Loukova G.V. Organometallic Compounds: Preparation, Structure and Properties. Chapter 4 / Ed.: H.F. Chin. N. Y.: Nova Sci. Pub, 2010. P. 159.
  4. Loukova G.V., Smirnov V.A. // Chem. Phys. Lett. 2000. V. 329. № 5–6. P. 437.
  5. Loukova G.V. // Chem. Phys. Lett. 2002. V. 353. № 3–4. P. 244.
  6. Loukova G.V., Huhn W., Vasiliev V.P., Smirnov V.A. // J. Phys. Chem. A. 2007. V. 111. № 20. P. 4117.
  7. Loukova G.V., Starodubova S.E., Smirnov V.A. // J. Phys. Chem. A. 2007. V. 111. № 43. P. 10928.
  8. Loukova G.V., Vasiliev V.P., Milov A.A., Smirnov V.A., Minkin V.I. // J. Photochem. Photobiol. A: Chem. 2016. V. 327. P. 6.
  9. Loukova G.V., Milov A.A., Vasiliev V.P., Minkin V.I. // Phys. Chem. Chem. Phys. 2016. V. 18. P. 17822.
  10. Mulliken R.S. // J. Chem. Phys. 1955. V. 23. P. 1833.
  11. Sarkar R., Martial B.-P., Loos P.F., Jacquemin D. // J. Chem. Theory Comput. 2021. V. 17 № 2. P. 1117.
  12. Лукова Г.В., Милов А.А. // Химия высоких энергий. 2023. Т. 57. С. 437.
  13. Frisch M.J., Trucks G.W., Schlegel H.B. et al. GAUSSIAN 09, Revision D.01; Gaussian Inc., Wallingford CT, 2013.
  14. Frisch M.J., Trucks G.W., Schlegel H.B. et al. GAUSSIAN 16, Revision C.01, Gaussian Inc., Wallingford CT, 2016.
  15. Гарновский А.Д., Осипов О.А., Минкин В.И. // Успехи химии. 1968. Т. XXXVII. № 10. С. 1782.
  16. Лукова Г.В., Милов А.А., Васильев В.П., Минкин В.И. Изв. АН. Сер. хим. 2020. С. 218.

Supplementary files

Supplementary Files
Action
1. JATS XML
Download
2. Fig. 1. Optimized structure of dicarboranyl titanocene in the S0 state.

Download (160KB)
Indexing metadata

Copyright (c) 2024 Russian Academy of Sciences