TY - JOUR
T1 - From Achiral Precursors to Copper Helical Coordination Polymers
T2 - Magnetic Properties and Electronic Structure
AU - Rubio-Sepúlveda, Francisco
AU - Huechucura, Sofía
AU - Cruz, Carlos
AU - Reyes, Abdul M.
AU - Reyes-Lillo, Sebastian E.
AU - Campo, Javier
AU - Venegas-Yazigi, Diego
AU - Paredes-García, Verónica
N1 - Publisher Copyright:
© 2024 American Chemical Society.
PY - 2024/9/4
Y1 - 2024/9/4
N2 - We introduce two novel one-dimensional coordination polymers (CPs) with helical arrangements based on copper(II) and an achiral Schiff base ligand, [Cu(L)(DMF)(X)]n (X = NO3- (1) and Cl- (2)), where L = 2-{[(pyridin-3-yl)imino]methyl}phenol. Both structures crystallize in an orthorhombic unit cell with a P212121 space group. In both compounds, unconventional noncovalent interactions are fundamental for the structural features, modulating the dihedral angle ca. 70° between the two aromatic rings that are part of the organic ligand. Magnetic measurements indicate that weak antiferromagnetic interactions predominate in both CPs, with a J value of −3.34 cm-1 for 1 and −4.95 cm-1 for 2, corroborated by ab initio first-principles calculations. Furthermore, electronic structure analyses reveal a semiconductor behavior for both CPs. First-principles calculations predict small polaron localization around the Cu sites, with a higher formation of electron polarons in compound 1 than in 2.
AB - We introduce two novel one-dimensional coordination polymers (CPs) with helical arrangements based on copper(II) and an achiral Schiff base ligand, [Cu(L)(DMF)(X)]n (X = NO3- (1) and Cl- (2)), where L = 2-{[(pyridin-3-yl)imino]methyl}phenol. Both structures crystallize in an orthorhombic unit cell with a P212121 space group. In both compounds, unconventional noncovalent interactions are fundamental for the structural features, modulating the dihedral angle ca. 70° between the two aromatic rings that are part of the organic ligand. Magnetic measurements indicate that weak antiferromagnetic interactions predominate in both CPs, with a J value of −3.34 cm-1 for 1 and −4.95 cm-1 for 2, corroborated by ab initio first-principles calculations. Furthermore, electronic structure analyses reveal a semiconductor behavior for both CPs. First-principles calculations predict small polaron localization around the Cu sites, with a higher formation of electron polarons in compound 1 than in 2.
UR - http://www.scopus.com/inward/record.url?scp=85201784034&partnerID=8YFLogxK
U2 - 10.1021/acs.cgd.4c00642
DO - 10.1021/acs.cgd.4c00642
M3 - Article
AN - SCOPUS:85201784034
SN - 1528-7483
VL - 24
SP - 7002
EP - 7014
JO - Crystal Growth and Design
JF - Crystal Growth and Design
IS - 17
ER -