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 -