2015. 56, 1 – UDC 548.73:547.13:546.56 A NEW PENTACOORDINATE POLYMERIC COPPER(II) COMPLEX WITH 2-AMINO2-METHYL-1,3-PROPANDIOL: STRUCTURAL INVESTIGATIONS USING XRD AND DFT G. Abbas1, A. Hassan2, A. Irfan3, M. Mir1, Mariya-al-Rashida4, G. Wu5 1Interdisciplinary Research Centre in Biomedical Materials, COMSATS Institute of Information Technology Lahore 54700, Pakistan E-mail: abbas191@gmail.com . 99 – 108 2Institute of Chemistry, University of the Punjab, Lahore, Pakistan 3Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia 4Department of Chemistry, Forman Christian College (A Chartered University), Ferozepur Road-54600, Lahore, Pakistan 5State Key Laboratory of Inorganic Synthesis & Preparative Chemistry, Jilin University, 2699 Qianjin Street, Changchun 130012, P. R. China Received June, 24, 2013 A novel mononuclear copper complex [Cu(NH2mpdH)(NH2mpd)2Cl] (1) is synthesized from 2-amino-2-methyl-1,3-propandiol (ampdH4). <...> The central copper(II) atom in (1) is coordinated by three oxygen and two nitrogen atoms possessing a five-coordinate distorted square pyramidal geometry arranged in a one dimensional polymeric chain. <...> The ground state geometry of the mononuclear copper complex is optimized using the DFT/B3LYP/6-31G** (LANL2DZ) level of theory. <...> Intra-molecular charge transfer is investigated based on the frontier molecular orbitals. <...> The distribution pattern of the highest occupied molecular orbital and the lowest unoccupied molecular orbital is studied. <...> Absorption spectra are computed using The time dependent density functional theory (TDDFT). <...> The absorption wavelengths are calculated using different functionals, i.e., BHandHLYP, CAM-B3LYP, and LC-BLYP. <...> Keywords: copper complex, frontier molecular orbitals, absorption spectrum, density functional theory, time dependent density functional theory. <...> Copper complexes are well studied in terms of their kinetics and thermodynamics [ 4 ], thermal [ 5 ] and magnetic behaviour [ 6 ], their chemistry and reactions in metal organic frameworks [ 7 ], and charge transfer reactions [ 8 ]. <...> DFT and vibrational studies have been frequently used to investigate the structural parameters [ 9 ]. <...> Polyalcholic ligands have been employed to produce transition metal <...>