TY - JOUR
T1 - Synthesis, structure, DFT calculation and ring-opening polymerization of manganese and iron complexes incorporating bidentate pyrazolyl precursor
AU - Das, Kuheli
AU - Shil, Suranjan
AU - Datta, Amitabha
N1 - Publisher Copyright:
© 2025 Elsevier Ltd
PY - 2026/1/1
Y1 - 2026/1/1
N2 - Two new manganese and iron complexes, namely [{C3H3N2(CH2)2}N{C6H3(CHMe2)2–2,6}]MnCl2·0.5(C4H8O) (1) and [{C3H3N2(CH2)2}N{C6H3(CHMe2)2–2,6}]FeCl2·0.5(C4H8O) (2) were synthesized by the reaction of a pyrazolyl ligand, [2,6-diisopropylphenyl]-bis[(1-H-pyrazol-1-yl)methyl] amine with MnCl2 and FeCl2, respectively in THF as satisfactory yield. The pyrazolyl ligand coordinates as a bidentate fashion through its pyrazole N-donor sites to the metal center. Single crystal X-ray structural analysis reveals that in both metal complexes, the central metal ion possess on a distorted tetrahedral environment consisting a eight-membered chelate ring. The DFT (Density functional theory) calculation is governed getting an insight about the different possible configurations of electron spins among two metal derivatives. In a well-controlled approach, both the manganese and iron compounds reveal adequate reactivity in the ring-opening polymerization (ROP) of L-lactide and ε-caprolactone in dichloromethane.
AB - Two new manganese and iron complexes, namely [{C3H3N2(CH2)2}N{C6H3(CHMe2)2–2,6}]MnCl2·0.5(C4H8O) (1) and [{C3H3N2(CH2)2}N{C6H3(CHMe2)2–2,6}]FeCl2·0.5(C4H8O) (2) were synthesized by the reaction of a pyrazolyl ligand, [2,6-diisopropylphenyl]-bis[(1-H-pyrazol-1-yl)methyl] amine with MnCl2 and FeCl2, respectively in THF as satisfactory yield. The pyrazolyl ligand coordinates as a bidentate fashion through its pyrazole N-donor sites to the metal center. Single crystal X-ray structural analysis reveals that in both metal complexes, the central metal ion possess on a distorted tetrahedral environment consisting a eight-membered chelate ring. The DFT (Density functional theory) calculation is governed getting an insight about the different possible configurations of electron spins among two metal derivatives. In a well-controlled approach, both the manganese and iron compounds reveal adequate reactivity in the ring-opening polymerization (ROP) of L-lactide and ε-caprolactone in dichloromethane.
UR - https://www.scopus.com/pages/publications/105019107150
UR - https://www.scopus.com/inward/citedby.url?scp=105019107150&partnerID=8YFLogxK
U2 - 10.1016/j.poly.2025.117828
DO - 10.1016/j.poly.2025.117828
M3 - Article
AN - SCOPUS:105019107150
SN - 0277-5387
VL - 283
JO - Polyhedron
JF - Polyhedron
M1 - 117828
ER -