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C(CN)5–: transition state or intermediate?

F Matthias Bickelhaupt 1
F Matthias Bickelhaupt
, 
C Fonseca Guerra 1
C Fonseca Guerra
, 
Nikolai Serafimovich Zefirov 2
Nikolai Serafimovich Zefirov
10.1016/j.mencom.2010.03.002
Published 2010-03-05
Communication , Volume 20, Issue 2, 72-73
6
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Bickelhaupt F. M., Fonseca Guerra C., Zefirov N. S. C(CN)5–: transition state or intermediate? // Mendeleev Communications. 2010. Vol. 20. No. 2. pp. 72-73.
GOST all authors (up to 50) Copy
Bickelhaupt F. M., Fonseca Guerra C., Zefirov N. S. C(CN)5–: transition state or intermediate? // Mendeleev Communications. 2010. Vol. 20. No. 2. pp. 72-73.
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TY - JOUR
DO - 10.1016/j.mencom.2010.03.002
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.03.002
TI - C(CN)5–: transition state or intermediate?
T2 - Mendeleev Communications
AU - Bickelhaupt, F Matthias
AU - Fonseca Guerra, C
AU - Zefirov, Nikolai Serafimovich
PY - 2010
DA - 2010/03/05
PB - Mendeleev Communications
SP - 72-73
IS - 2
VL - 20
ER -
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@article{2010_Bickelhaupt,
author = {F Matthias Bickelhaupt and C Fonseca Guerra and Nikolai Serafimovich Zefirov},
title = {C(CN)5–: transition state or intermediate?},
journal = {Mendeleev Communications},
year = {2010},
volume = {20},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.03.002},
number = {2},
pages = {72--73},
doi = {10.1016/j.mencom.2010.03.002}
}
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Bickelhaupt, F. Matthias, et al. “C(CN)5–: transition state or intermediate?.” Mendeleev Communications, vol. 20, no. 2, Mar. 2010, pp. 72-73. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.03.002.

Keywords

density functional calculations
hypervalence
isotope labeling
tetracyanomethane
tricyanomethyl anion

Abstract

Cyanide reacts with tetracyanomethane towards the tricyanomethyl anion via cyanophilic substitution; this is suggested by nitrogen isotope-labeling experiments and proven by density functional calculations at OLYP/TZ2P.

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