Research output: Contribution to journal › Article › peer-review
Mono- and binuclear Cu (II) 3,5-diiodosalicylates : Structures and features of non-covalent interactions in crystalline state. / Bondarenko, Mikhail A.; Novikov, Alexander S.; Sukhikh, Taisiya S.; Korolkov, Ilya V.; Sokolov, Maxim N.; Adonin, Sergey A.
In: Journal of Molecular Structure, Vol. 1244, 130942, 15.11.2021.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Mono- and binuclear Cu (II) 3,5-diiodosalicylates
T2 - Structures and features of non-covalent interactions in crystalline state
AU - Bondarenko, Mikhail A.
AU - Novikov, Alexander S.
AU - Sukhikh, Taisiya S.
AU - Korolkov, Ilya V.
AU - Sokolov, Maxim N.
AU - Adonin, Sergey A.
N1 - Publisher Copyright: © 2021
PY - 2021/11/15
Y1 - 2021/11/15
N2 - Reactions of CuCl2•2H2O or Cu(NO3)2•6H2O with 3,5-diiodosalicylic acid (DISA) in presence of trialkylamines result in structurally diverse products. Depending on the ratio of reagents and Cu source, there were isolated either mononuclear complexes (R3NH)2[Cu(DISA)2] (R = Et (1), n-Pr (2) and n-Bu (3)) where fully deprotonated DISA forms 5-membered chelate rings, or binuclear paddlewheel-type (R3NH)2[Cu2(DISA)4Cl2] (r = n-Pr (4)). General feature of these complexes is their ability to form halogen bonding (XB) in solid state; the energies of XBs were estimated based on the QTAIM analysis results (DFT calculations were used to get electron density, and then the topological analysis was used to estimate the energies via empirical correlations between the interaction energy and the potential or kinetic energy density of electrons at the bond critical points (3, –1)).
AB - Reactions of CuCl2•2H2O or Cu(NO3)2•6H2O with 3,5-diiodosalicylic acid (DISA) in presence of trialkylamines result in structurally diverse products. Depending on the ratio of reagents and Cu source, there were isolated either mononuclear complexes (R3NH)2[Cu(DISA)2] (R = Et (1), n-Pr (2) and n-Bu (3)) where fully deprotonated DISA forms 5-membered chelate rings, or binuclear paddlewheel-type (R3NH)2[Cu2(DISA)4Cl2] (r = n-Pr (4)). General feature of these complexes is their ability to form halogen bonding (XB) in solid state; the energies of XBs were estimated based on the QTAIM analysis results (DFT calculations were used to get electron density, and then the topological analysis was used to estimate the energies via empirical correlations between the interaction energy and the potential or kinetic energy density of electrons at the bond critical points (3, –1)).
KW - Carboxylates
KW - Copper
KW - Crystal structure
KW - Non-covalent interactions
KW - ANIONS
KW - PADDLEWHEEL UNITS
KW - ACID
KW - MOLECULAR-STRUCTURE
KW - DONOR
KW - COPPER(II)
KW - HETEROMETALLIC COMPLEXES
KW - MAGNETIC-PROPERTIES
KW - ZETA BASIS-SETS
KW - CARBOXYLATE COMPLEXES
UR - http://www.scopus.com/inward/record.url?scp=85108853471&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2021.130942
DO - 10.1016/j.molstruc.2021.130942
M3 - Article
AN - SCOPUS:85108853471
VL - 1244
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
M1 - 130942
ER -
ID: 84035447