TY - JOUR
T1 - Elucidating the contribution of solvent on the catecholase activity in a mononuclear Cu(II) system
T2 - An experimental and theoretical approach
AU - Shahid, M.
AU - Mantasha, I.
AU - Khan, Shabnam
AU - Mehtab, Mohd
AU - Yadav, Oval
AU - Ansari, Azaj
AU - Qasem, Khalil M.A.
AU - Ahmed, Azaz
AU - Saniya, Mariyam
AU - Akhtar, Muhammad Nadeem
AU - AlDamen, Murad A.
N1 - Publisher Copyright:
© 2021
PY - 2021/11/15
Y1 - 2021/11/15
N2 - A new mononuclear copper(II) complex, [Cu(H2tea)(N3)] (T-2) is synthesized and characterized by crystallographic, spectral and theoretical studies. The synthesized complex adopts penta coordinate tbp geometry around the Cu(II) center. The ligand (triethanolamine, H3tea) binds the metal as monoanionic species (H2tea‒). Supporting ligand (N3‒) satisfies the coordination geometry through monodentate mode. Several non-covalent interactions (such as O—H and N—H) integrate the whole framework and these interactions are well quantified with Hirshfeld surface analysis. The present complex exhibited excellent catecholase activity (solvent dependent) with Kcat(MeOH) = 903.6 h‒1. UV-Visible spectral study indicated a notable effect of solvent nature on the catecholase activity of Cu(II) complex which is attributable to the coordinating capability of the diverse solvents used. The maximum catalytic efficiency is observed in MeOH and then tailed by MeCN for T-2; while no such activity in DMSO was observed. The catecholase activity of T-2 is well corroborated by DFT calculations which reveal that higher difference in charge contributions between HOMOs and LUMOs along with metal and ligands of copper complex is the factor to the enhanced catecholase activity. The present work deals with the determination of structure-activity interrelation of mononuclear coordination compounds.
AB - A new mononuclear copper(II) complex, [Cu(H2tea)(N3)] (T-2) is synthesized and characterized by crystallographic, spectral and theoretical studies. The synthesized complex adopts penta coordinate tbp geometry around the Cu(II) center. The ligand (triethanolamine, H3tea) binds the metal as monoanionic species (H2tea‒). Supporting ligand (N3‒) satisfies the coordination geometry through monodentate mode. Several non-covalent interactions (such as O—H and N—H) integrate the whole framework and these interactions are well quantified with Hirshfeld surface analysis. The present complex exhibited excellent catecholase activity (solvent dependent) with Kcat(MeOH) = 903.6 h‒1. UV-Visible spectral study indicated a notable effect of solvent nature on the catecholase activity of Cu(II) complex which is attributable to the coordinating capability of the diverse solvents used. The maximum catalytic efficiency is observed in MeOH and then tailed by MeCN for T-2; while no such activity in DMSO was observed. The catecholase activity of T-2 is well corroborated by DFT calculations which reveal that higher difference in charge contributions between HOMOs and LUMOs along with metal and ligands of copper complex is the factor to the enhanced catecholase activity. The present work deals with the determination of structure-activity interrelation of mononuclear coordination compounds.
KW - Aminoalcohol complex
KW - Catecholase activity
KW - DFT
KW - Solvent dependency
UR - http://www.scopus.com/inward/record.url?scp=85109399054&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2021.130878
DO - 10.1016/j.molstruc.2021.130878
M3 - Article
AN - SCOPUS:85109399054
SN - 0022-2860
VL - 1244
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 130878
ER -