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Electron density topology in CaII-CuII alanine hydroximate metallacrowns: crystal invariom vs DFT calculation

Roman Valeryevich Rumyantcev 1
Roman Valeryevich Rumyantcev
, 
Grigory Yu Zhigulin 1
Grigory Yu Zhigulin
, 
Galina Sergeevna Zabrodina 1
Galina Sergeevna Zabrodina
, 
Marina Aleksandrovna Katkova 1
Marina Aleksandrovna Katkova
, 
Sergei Yulievich Ketkov 1
Sergei Yulievich Ketkov
, 
Georgy Konstantinovich Fukin 1
Georgy Konstantinovich Fukin
1 G.A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhnii Novgorod, Russian Federation
10.1016/j.mencom.2023.01.012
Published 2022-12-26
Communication , Volume 33, Issue 1, 41-44
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Rumyantcev R. V. et al. Electron density topology in CaII-CuII alanine hydroximate metallacrowns: crystal invariom vs DFT calculation // Mendeleev Communications. 2022. Vol. 33. No. 1. pp. 41-44.
GOST all authors (up to 50) Copy
Rumyantcev R. V., Zhigulin G. Yu., Zabrodina G. S., Katkova M. A., Ketkov S. Y., Fukin G. K. Electron density topology in CaII-CuII alanine hydroximate metallacrowns: crystal invariom vs DFT calculation // Mendeleev Communications. 2022. Vol. 33. No. 1. pp. 41-44.
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TY - JOUR
DO - 10.1016/j.mencom.2023.01.012
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.01.012
TI - Electron density topology in CaII-CuII alanine hydroximate metallacrowns: crystal invariom vs DFT calculation
T2 - Mendeleev Communications
AU - Rumyantcev, Roman Valeryevich
AU - Zhigulin, Grigory Yu
AU - Zabrodina, Galina Sergeevna
AU - Katkova, Marina Aleksandrovna
AU - Ketkov, Sergei Yulievich
AU - Fukin, Georgy Konstantinovich
PY - 2022
DA - 2022/12/26
PB - Mendeleev Communications
SP - 41-44
IS - 1
VL - 33
ER -
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@article{2022_Rumyantcev,
author = {Roman Valeryevich Rumyantcev and Grigory Yu Zhigulin and Galina Sergeevna Zabrodina and Marina Aleksandrovna Katkova and Sergei Yulievich Ketkov and Georgy Konstantinovich Fukin},
title = {Electron density topology in CaII-CuII alanine hydroximate metallacrowns: crystal invariom vs DFT calculation},
journal = {Mendeleev Communications},
year = {2022},
volume = {33},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.01.012},
number = {1},
pages = {41--44},
doi = {10.1016/j.mencom.2023.01.012}
}
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Rumyantcev, Roman Valeryevich, et al. “Electron density topology in CaII-CuII alanine hydroximate metallacrowns: crystal invariom vs DFT calculation.” Mendeleev Communications, vol. 33, no. 1, Dec. 2022, pp. 41-44. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.01.012.
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Keywords

alanine hydroximate
calcium(II)
copper(II)
Experimental-theoretical and theoretical electron density.
metallacrown
X-ray diffraction

Abstract

The first insight into the nature of intramolecular interactions in the CaII-CuII alanine hydroximate metallacrowns is provided on the basis of the invariom refinement and DFT calculations.

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