Мақаланы E-mail арқылы жіберу Charge Characteristics of Titanocene Dicarboranyl by the Mulliken Method
- Авторлар: Lukova G.1, Milov A.2
-
Мекемелер:
- Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
- Southern Scientific Center (Federal Research Center), Russian Academy of Sciences
- Шығарылым: Том 57, № 6 (2023)
- Беттер: 437-442
- Бөлім: ФОТОНИКА
- URL: https://journals.rcsi.science/0023-1193/article/view/232775
- DOI: https://doi.org/10.31857/S0023119323060104
- EDN: https://elibrary.ru/RUVRII
- ID: 232775
Дәйексөз келтіру
Ашық рұқсат
Рұқсат берілді
Тек жазылушылар үшін
Аннотация
For the first time, charge characteristics of an organometallic complex with a radiative LMCT (ligand-to-metal charge transfer) state have been systematically evaluated using 124 methods of different levels of theory (for Ti(η5:η1-CpCMe2CB10H10C)2 taken as an example). It has been concluded that the results of calculation in the Mulliken approximation are reliable.
Авторлар туралы
G. Lukova
Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Email: gloukova@mail.ru
Chernogolovka, Moscow oblast, 142432 Russia
A. Milov
Southern Scientific Center (Federal Research Center), Russian Academy of Sciences
Хат алмасуға жауапты Автор.
Email: gloukova@mail.ru
Rostov-on-Don, 344006 Russia
Әдебиет тізімі
- Metallocene Complexes as Catalysts for Olefin Polymerization, Ed. Alt H.G. // Coord. Chem. Rev. 2006. V. 250. № 1–2.
- Loukova G.V. // “Springer Handbook of Inorganic Photochemistry”. Chapter 19 / Eds.: D. Bahnemann, A. O. T. Patrocinio. Springer Handbooks. 2022. P. 459.
- Loukova G.V. // “Organometallic Compounds: Preparation, Structure and Properties”. Chapter 4 / Ed.: H.F. Chin. N. Y.: Nova Sci. Pub. 2010. P. 159.
- Loukova G.V., Smirnov V.A. // Chem. Phys. Lett. 2000. V. 329. № 5–6. P. 437.
- Loukova G.V. // Chem. Phys. Lett. 2002. V. 353. № 3–4. P. 244.
- Loukova G.V., Huhn W., Vasiliev V.P., Smirnov V.A. // J. Phys. Chem. A. 2007. V. 111. № 20. P. 4117.
- Loukova G.V., Starodubova S.E., Smirnov V.A. // J. Phys. Chem. A. 2007. V. 111. № 43. P. 10928.
- 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.
- Loukova G.V., Milov A.A., Vasiliev V.P., Minkin V.I. // Phys. Chem. Chem. Phys. 2016. V. 18. P. 17822.
- Лукова Г.В., Милов А.А., Васильев В.П., Минкин В.И. // Изв. АН. Сер. хим. 2020. С. 218.
- Лукова Г.В., Милов А.А. // Химия высоких энергий. 2022. Т. 56. С. 81.
- Tsipis A.C. // Coord. Chem. Rev. 2014. V. 272. P. 1.
- Korth M. // Angew. Chem. Int. Ed. 2017. V. 56. P. 5396.
- Frisch M.J., Trucks G.W., Schlegel H.B. et al. // GAUSSIAN 09, Revision D.01; Gaussian Inc., Wallingford CT, 2013.
- Frisch M.J., Trucks G.W., Schlegel H.B. et al. // GAUSSIAN 16, Revision C.01, Gaussian Inc., Wallingford CT, 2016.
- Mulliken R.S. // J. Chem. Phys. 1955. V. 23. P. 1833.
- Гарновский А.Д., Осипов О.А., Минкин В.И. // Успехи химии. 1968. Т. XXXVII. № 10. С. 1782.
Қосымша файлдар
