Home / Publications / A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide)

A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide)

Dmitriy Yur'evich Mladentsev 1
Dmitriy Yur'evich Mladentsev
, 
Gladis Gidovna Zakirova 1
Gladis Gidovna Zakirova
, 
Zolfira Kh Zakirova 2
Zolfira Kh Zakirova
10.1016/j.mencom.2020.09.011
Published 2020-08-31
Communication , Volume 30, Issue 5, 586-588
1
Share
Cite this
GOST
 | 
Cite this
GOST Copy
Mladentsev D. Y., Zakirova G. G., Zakirova Z. Kh. A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide) // Mendeleev Communications. 2020. Vol. 30. No. 5. pp. 586-588.
GOST all authors (up to 50) Copy
Mladentsev D. Y., Zakirova G. G., Zakirova Z. Kh. A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide) // Mendeleev Communications. 2020. Vol. 30. No. 5. pp. 586-588.
RIS
 | 
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2020.09.011
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.09.011
TI - A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide)
T2 - Mendeleev Communications
AU - Mladentsev, Dmitriy Yur'evich
AU - Zakirova, Gladis Gidovna
AU - Zakirova, Zolfira Kh
PY - 2020
DA - 2020/08/31
PB - Mendeleev Communications
SP - 586-588
IS - 5
VL - 30
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors) Copy
@article{2020_Mladentsev,
author = {Dmitriy Yur'evich Mladentsev and Gladis Gidovna Zakirova and Zolfira Kh Zakirova},
title = {A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide)},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Mendeleev Communications},
month = {Aug},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.09.011},
number = {5},
pages = {586--588},
doi = {10.1016/j.mencom.2020.09.011}
}
MLA
Cite this
MLA Copy
Mladentsev, Dmitriy Yur'evich, et al. “A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide).” Mendeleev Communications, vol. 30, no. 5, Aug. 2020, pp. 586-588. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.09.011.

Keywords

complexation
lanthanides
phosphine oxide
PM6
Sparkle

Abstract

The geometries of a series of lanthanide complexes with phosphine oxide-type ligands (either mono- or polydentate) were optimized using the PM6/Sparkle semiempirical computational approach. The activation barriers of coordination reactions (i.e. the conversion of a complex with κ1-bound ligand into a complex with multiply bound one) were estimated. The κ2-chelate formation with a pyridine-2,6-diylbis(diphenylphosphine oxide) ligand is favorable only for a few largest lanthanides, while κ1-coordination is the most probable case for the smaller ones.

References

4.
Tin and lead phosphinothiolate derivatives. Crystal structures of [Ph3Sn{Ph2PC6H4S-2}], [Sn{PhP(C6H4S-2)2}2] and [Pb{Ph2P(O)C6H4S-2}2]·1/2CH3OH·2H2O complexes
Fernández P., Romero J., García-Vázquez J.A., Sousa-Pedrares A., Valencia L., Zubieta J., Pérez-Lourido P.
Journal of Organometallic Chemistry, 2014
5.
Systematic structural studies on cobalt(II) complexes of tricyclohexylphosphine oxide and related ligands
Bou-Moreno R., Cotton S.A., Hunter V., Leonard K., Platt A.W., Raithby P.R., Schiffers S.
Polyhedron, 2011
6.
Reactions of rhenium and manganese carbonyl complexes with 1,8-bis(diphenylphosphino)naphthalene: Ligand chelation, C–H and C–P bond-cleavage reactions
Kabir S.E., Ahmed F., Ghosh S., Hassan M.R., Islam M.S., Sharmin A., Tocher D.A., Haworth D.T., Lindeman S.V., Siddiquee T.A., Bennett D.W., Hardcastle K.I.
Journal of Organometallic Chemistry, 2008
8.
10.1016/j.mencom.2020.09.011_bib0040
Cotton
2003
9.
10.1016/j.mencom.2020.09.011_bib0045
Burns
2003
10.
Lanthanide luminescence for functional materials and bio-sciences
Eliseeva S.V., Bünzli J.G.
Chemical Society Reviews, 2010
11.
Lanthanide phosphine oxide complexes
Platt A.W.
Coordination Chemistry Reviews, 2017
12.
Ligands for f-element extraction used in the nuclear fuel cycle
Leoncini A., Huskens J., Verboom W.
Chemical Society Reviews, 2017
14.
A first phosphine oxide-based extractant with high Am/Cm selectivity
Matveev P.I., Borisova N.E., Andreadi N.G., Zakirova G.G., Petrov V.G., Belova E.V., Kalmykov S.N., Myasoedov B.F.
Dalton Transactions, 2019
15.
Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Freire R.O., Simas A.M.
Journal of Chemical Theory and Computation, 2010
16.
J. J. P. Stewart, MOPAC2016, Stewart Computational Chemistry, Colorado Springs, CO, USA, 2016.
17.
Gabedit-A graphical user interface for computational chemistry softwares
Allouche A.
Journal of Computational Chemistry, 2010
18.
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
Dutra J.D., Filho M.A., Rocha G.B., Freire R.O., Simas A.M., Stewart J.J.
Journal of Chemical Theory and Computation, 2013
19.
Hard-and-soft phosphinoxide receptors for f-element binding: structure and photophysical properties of europium(iii) complexes
Borisova N.E., Kharcheva A.V., Patsaeva S.V., Korotkov L.A., Bakaev S., Reshetova M.D., Lyssenko K.A., Belova E.V., Myasoedov B.F.
Dalton Transactions, 2017