Home / Publications / Decision problem with high residual electron density on the metal atom

Decision problem with high residual electron density on the metal atom

Georgy Konstantinovich Fukin 1
Georgy Konstantinovich Fukin
, 
Anton Vladimirovich Cherkasov 1
Anton Vladimirovich Cherkasov
, 
Roman Valeryevich Rumyantcev 1
Roman Valeryevich Rumyantcev
10.1016/j.mencom.2022.03.016
Published 2022-03-06
Communication , Volume 32, Issue 2, 202-204
2
Share
Cite this
GOST
 | 
Cite this
GOST Copy
Fukin G. K., Cherkasov A. V., Rumyantcev R. V. Decision problem with high residual electron density on the metal atom // Mendeleev Communications. 2022. Vol. 32. No. 2. pp. 202-204.
GOST all authors (up to 50) Copy
Fukin G. K., Cherkasov A. V., Rumyantcev R. V. Decision problem with high residual electron density on the metal atom // Mendeleev Communications. 2022. Vol. 32. No. 2. pp. 202-204.
RIS
 | 
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2022.03.016
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.03.016
TI - Decision problem with high residual electron density on the metal atom
T2 - Mendeleev Communications
AU - Fukin, Georgy Konstantinovich
AU - Cherkasov, Anton Vladimirovich
AU - Rumyantcev, Roman Valeryevich
PY - 2022
DA - 2022/03/06
PB - Mendeleev Communications
SP - 202-204
IS - 2
VL - 32
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors) Copy
@article{2022_Fukin,
author = {Georgy Konstantinovich Fukin and Anton Vladimirovich Cherkasov and Roman Valeryevich Rumyantcev},
title = {Decision problem with high residual electron density on the metal atom},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.03.016},
number = {2},
pages = {202--204},
doi = {10.1016/j.mencom.2022.03.016}
}
MLA
Cite this
MLA Copy
Fukin, Georgy Konstantinovich, et al. “Decision problem with high residual electron density on the metal atom.” Mendeleev Communications, vol. 32, no. 2, Mar. 2022, pp. 202-204. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.03.016.

Keywords

experimental charge density
experimental–theoretical charge density
high-resolution X-ray diffraction
neutral terbium(III) complex
single-molecule magnets
terbium atomic invariom
tris(3,5-dimethyl-1-pyrazolyl)methane

Abstract

It is shown that replacing the experimental electron density with the theoretical one on the terbium atom describes the experimental topology in the coordination sphere with high accuracy. Such a replacement is fundamentally important in the case of high residual electron density on a heavy metal atom.

References

1.
10.1016/j.mencom.2022.03.016_b0005
Electron Density and Chemical Bonding I: Experimental Charge Density Studies, 2012
2.
10.1016/j.mencom.2022.03.016_b0010
Modern Charge-Density Analysis, 2012
3.
10.1016/j.mencom.2022.03.016_b0015
A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences, 2012
4.
10.1016/j.mencom.2022.03.016_b0020
Stokkebro Schmøkel
Allg. Chem., 1922
6.
A Simple Approach to Nonspherical Electron Densities by Using Invarioms
Dittrich B., Koritsánszky T., Luger P.
Angewandte Chemie - International Edition, 2004
7.
The generalized invariom database (GID)
Dittrich B., Hübschle C.B., Pröpper K., Dietrich F., Stolper T., Holstein J. .
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2013
8.
Can the interaction density be measured? The example of the non-standard amino acid sarcosine
Dittrich B., Spackman M.A.
Acta Crystallographica Section A Foundations of Crystallography, 2007
10.
How to easily replace the independent atom model – the example of bergenin, a potential anti-HIV agent of traditional Asian medicine
Dittrich B., Weber M., Kalinowski R., Grabowsky S., Hübschle C.B., Luger P.
Acta Crystallographica Section B Structural Science, 2009
11.
Electron Density of Two Bioactive Oligocyclic Indole and Oxindole Derivatives Obtained from Low‐Order X‐Ray Data and Invariom Application
Weber M., Grabowsky S., Hazra A., Naskar S., Banerjee S., Mondal N.B., Luger P.
Chemistry - An Asian Journal, 2011
14.
Probing Weak Intermolecular Interactions by Using the Invariom Approach: A Comparative Study ofs‐Tetrazine
Nelyubina Y.V., Korlyukov A.A., Lyssenko K.A.
Chemistry - A European Journal, 2014
17.
Quantum chemical methods in charge density studies from X-ray diffraction data
Korlyukov A.A., Nelyubina Y.V.
Russian Chemical Reviews, 2019
19.
Comparison of Experimental and Experimental–Theoretical Topological Characteristics of the Electron Density in the Crystalline Complex η6-[3-Acetyltetrahydro-6-Phenyl-2Н-1,3-oxazine]tricarbonylchromium(0)
Fukin G.K., Baranov E.V., Cherkasov A.V., Rumyantcev R.V., Artemov A.N., Sazonova E.V.
Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, 2019
22.
Effect of the nature of lanthanide on intramolecular C-F→Ln dative interactions in hexafluoroisopropoxide complexes
Rumyantsev R.V., Fukin G.K., Baranov E.V., Cherkasov A.V., Kozlova E.A.
Russian Chemical Bulletin, 2020
24.
Synthesis, structure and magnetic properties of tris(pyrazolyl)methane lanthanide complexes: effect of the anion on the slow relaxation of magnetization
Long J., Lyubov D.M., Mahrova T.V., Cherkasov A.V., Fukin G.K., Guari Y., Larionova J., Trifonov A.A.
Dalton Transactions, 2018
25.
Crystal structure refinement withSHELXL
Sheldrick G.M.
Acta crystallographica. Section C, Structural chemistry, 2015
26.
10.1016/j.mencom.2022.03.016_b0130
Sheldrick
SADABS-2012/1. Bruker/Siemens Area Detector Absorption Correction Program, 2012
27.
Testing aspherical atom refinements on small-molecule data sets
Hansen N.K., Coppens P.
Acta Crystallographica Section A, 1978
28.
Advances in protein and small-molecule charge-density refinement methods usingMoPro
Jelsch C., Guillot B., Lagoutte A., Lecomte C.
Journal of Applied Crystallography, 2005
29.
Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds
Allen F.H., Kennard O., Watson D.G., Brammer L., Orpen A.G., Taylor R.
Journal of the Chemical Society Perkin Transactions 2, 1987