Аннотация:
The ab initio [MP2(fu)/6-311+G**] and DFT (B3LYP/6-311+G**) calculations predict stable structures of closo-diazaboranes 1,6-N2B4H4 and 1,2-N2B4H4, with the low-energy barrier B4 ring puckering rearrangement occurring in the 1,6-N2B4H4 stable structure.
Тип публикации:
Статья
Язык публикации: английский
Образец цитирования:
R. M. Minyaev, V. I. Minkin, T. N. Gribanova, A. G. Starikov, “Low-energy barrier B4 ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study”, Mendeleev Commun., 11:4 (2001), 132–134
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc4256
https://www.mathnet.ru/rus/mendc/v11/i4/p132
Эта публикация цитируется в следующих 7 статьяx:
S. А. Zaitsev, Yu. I. Zaitseva, I. V. Getmanskiy, R. М. Minyaev, “Computer simulation of the properties and structure of crystalline 1,6-closo-carborane (С<sub>2</sub>B<sub>4</sub>)<sub>n</sub>”, Žurnal neorganičeskoj himii, 69:5 (2024), 751
S. A. Zaitsev, Yu. I. Zaitseva, I. V. Getmanskiy, R. M. Minyaev, “Computer Simulation of Properties and Structure of Crystalline 1,6-closo-Carborane (С2B4)n”, Russ. J. Inorg. Chem., 2024
Nikita Fedik, Dmitriy V. Steglenko, Alvaro Muñoz-Castro, Ruslan M. Minyaev, Vladimir I. Minkin, “Band Gap Engineering and 14 Electron Superatoms in 2D Superoctahedral Boranes B4X2 (B, N, P, As, Sb)”, J. Phys. Chem. C, 125:31 (2021), 17280
Dmitriy V. Steglenko, Nikolay V. Tkachenko, Alexander I. Boldyrev, Ruslan M. Minyaev, Vladimir I. Minkin, “Stability, electronic, and optical properties of two‐dimensional phosphoborane”, J Comput Chem, 41:15 (2020), 1456
Iliya V. Getmanskii, Ruslan M. Minyaev, Dmitrii V. Steglenko, Vitaliy V. Koval, Stanislav A. Zaitsev, Vladimir I. Minkin, “From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations”, Angewandte Chemie, 129:34 (2017), 10252
Iliya V. Getmanskii, Ruslan M. Minyaev, Dmitrii V. Steglenko, Vitaliy V. Koval, Stanislav A. Zaitsev, Vladimir I. Minkin, “From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations”, Angew Chem Int Ed, 56:34 (2017), 10118
R. M. Minyaev, V. I. Minkin, “Nonclassical carbon: From theory to experiment”, Russ J Gen Chem, 78:4 (2008), 732
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