@misc{10481/102083,
year = {2024},
month = {12},
url = {https://hdl.handle.net/10481/102083},
abstract = {The stoichiometric reaction between Ni(II) hydroxy-carbonate and N-(p-methyl-phenethyl)-Iminodiacetic acid ligand (HMEpheida) in aqueous media leads to binary complex of the type [Ni(MEpheida)(HO)]·xHO which gives ternary complex of the formula [Ni(MEpheida)(phen)(HO)]·3HO on the addition of 1,10-phenanthroline (1,10-phen) in equimolar ratio. The compound has been characterized by means of elemental analysis, FTIR, UV-Vis, TGA and X-ray crystallography. The weak ring-ring intramolecular π,π-interaction between phen and benzene ring of MEpheida affects the crystal pattern of the complex (triclinic, space group P-1) reported herein. Crystallographic information reveals the distorted octahedral geometry of the type 1+2+2+1 (lesser Jahn-Teller distortion) around the Ni(II) ion with full and half occupancy of t and 3dx-y, 3dz orbitals respectively. The iminodiacetate moiety of metal-chelate adopts fac-NO conformation. Moreover, the quantum chemical calculations and HOMO-LUMO energy gap along with the other global descriptors have been performed for the HMEpheida and [Ni(MEpheida)(phen)(HO)] complex using DFT/B3LYP methodology. The optical bandgap energy (E) for ligand and Ni(II) complex have been estimated through Tauc’s equation, αhν = A(hν-E), where r = ¿ for indirect and 2 for direct electronic transitions using electronic absorption data. The direct and indirect electronic transition bandgap calculated for Ni(II) complex 3.97 and 3.76 eV respectively, reflecting their semi-conducting nature.},
organization = {Junta de Andalucía (FQM-283 Research Group)},
organization = {Factoría de Cristalización},
organization = {Spanish Agency for International Cooperation and Development (AECID)},
organization = {University of Granada},
publisher = {National Institute Of Science Communication and Policy Research (NIScPR)},
keywords = {Nickel(II) ternary complex},
keywords = {Molecular structure},
keywords = {Supra-molecular chemistry},
keywords = {HOMO-LUMO calculations},
keywords = {Optical bandgap energy measurements},
title = {Influence of intramolecular ring-ring π,π-interaction on crystal building in ternary  compound of nickel(II) chelates of 2,2’-{[2-(4-methylphenyl)ethyl]azanediyl}  diacetic acid and 1,10-phenanthroline – Synthesis, spectral, optical and quantum  chemical study},
doi = {10.56042/ijc.v63i12.6896},
author = {Patel, Dheerendra Kumar and Choquesillo Lazarte, Duane and González Pérez, Josefa María and Niclos Gutiérrez, Juan},
}