Charge characteristics of structurally complex titanocene by the NBO method

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作者简介

G. Loukova

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, RAS

编辑信件的主要联系方式.
Email: gloukova@mail.ru
俄罗斯联邦, Chernogolovka

A. Milov

Southern Scientific Center, RAS

Email: gloukova@mail.ru
俄罗斯联邦, Rostov-on-Don

参考

  1. Лукова Г.В., Милов А.А. // Химия высоких энергий. 2023. Т. 57. С. 437.
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  4. Loukova G.V. Springer Handbook of Inorganic Photochemistry. Chapter 19 / Eds.: D. Bahnemann, A.O.T. Patrocinio. Springer Handbooks. Cham: Springer, 2022. P. 459.
  5. Loukova G.V. Organometallic Compounds: Preparation, Structure and Properties. Chapter 4 / Ed.: H.F. Chin. N.Y.: Nova Sci. Pub., 2010. P. 159.
  6. Loukova G.V., Smirnov V.A. // Chem. Phys. Lett. 2000. V. 329. № 5–6. P. 437.
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  8. Loukova G.V., Huhn W., Vasiliev V.P., Smirnov V.A. // J. Phys. Chem. A. 2007. V. 111. № 20. P. 4117.
  9. Loukova G.V., Starodubova S.E., Smirnov V.A. // J. Phys. Chem. A. 2007. V. 111. № 43. P. 10928.
  10. 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.
  11. Loukova G.V., Milov A.A., Vasiliev V.P., Minkin V.I. // Phys. Chem. Chem. Phys. 2016. V. 18. P. 17822.
  12. Reed A.E., Weinstock R.B., Weinhold F. // J. Chem. Phys. 1985. V. 83. P. 735.
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  14. Frisch M.J., Trucks G.W., Schlegel H.B. et al. GAUSSIAN 16, Revision C.01, Gaussian Inc., Wallingford CT, 2016.

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2. Fig. 1. Optimized structure of titanocene dicarboranyl in the S0 state.

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