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DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation

Yurii Andreevich Borisov 1
Yurii Andreevich Borisov
, 
Irena Sergeevna Akhrem 1
Irena Sergeevna Akhrem
10.1016/j.mencom.2019.05.035
Published 2019-04-26
Communication , Volume 29, Issue 3, 343-345
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Borisov Y. A., Akhrem I. S. DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation // Mendeleev Communications. 2019. Vol. 29. No. 3. pp. 343-345.
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Borisov Y. A., Akhrem I. S. DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation // Mendeleev Communications. 2019. Vol. 29. No. 3. pp. 343-345.
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TY - JOUR
DO - 10.1016/j.mencom.2019.05.035
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.05.035
TI - DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation
T2 - Mendeleev Communications
AU - Borisov, Yurii Andreevich
AU - Akhrem, Irena Sergeevna
PY - 2019
DA - 2019/04/26
PB - Mendeleev Communications
SP - 343-345
IS - 3
VL - 29
ER -
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@article{2019_Borisov,
author = {Yurii Andreevich Borisov and Irena Sergeevna Akhrem},
title = {DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation},
journal = {Mendeleev Communications},
year = {2019},
volume = {29},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.05.035},
number = {3},
pages = {343--345},
doi = {10.1016/j.mencom.2019.05.035}
}
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Borisov, Yurii Andreevich, and Irena Sergeevna Akhrem. “DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation.” Mendeleev Communications, vol. 29, no. 3, Apr. 2019, pp. 343-345. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.05.035.

Abstract

The DFT B3LYP-/6-311+G* calculations of the reactions beween 1,3,5-Ad3C6H3 (Ad=1-adamantyl) and CBr3+Al2Br7− with or without CO reveal that only sp3 C–H route occurs.

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