Abstract
•This nucleotide coordination complex successfully investigates the donor and acceptor groups, which are important for NLO properties.•We 1st-time self-assemble investigated via Harish field analysis, which gives the most prominent information about donor and acceptor within the coordination complex.•The ground state geometry of complex-1 [CMP-Cu-BIPY], 4, 4′-BIPY, and [CMP] 2− were calculated via density functional theory (DFT) under the following calculation set at LANL2DZ/B3LYP level LANL2DZ/CAM-B3LYP.•Complex-1 showed the octahedral geometry and few exceptions, while the electronic structure was explored of Cu (II) metal ion.
The cytosine 5ʹ-monophosphate (CMP) is significantly distributed in nature due to the existence of deoxyribonucleic acid (DNA) and ribonucleic acid (RNA) as a nucleotide. It is doped with the copper (II) metal ion in the presence of 4,4-bipyridine (4,4ʹ-BIPY) to develop 2D-Nucleotied metal-organic frame (NMOF) work. Cytosine 5ʹ-monophosphate has significant potential in the Pharmacophore due to its promising application in medicine but did not study for NLO properties yet. Keeping in view, the present quantum chemical investigation for the first time, shed light on the promising structure, charge transport, and comparative study of nonlinear properties (NLO) of complex-1 (Di [(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl] methyl dihydrogen phosphate-di-4-pyridin-4-ylpyridine-di-aqua copper (0) nonaaqua) and its ligands [CMP]2− and BPE. Density functional theory (DFT) is used to find structural parameters and NLO properties at the LANL2DZ/B3LYP and LANL2DZ/CAM-B3LYP level of theory. At the same time, Harish field analysis gives information about donor and acceptor within the coordination complex-1 and self-assembly of 2D-layer, respectively. NLO behavior of designated complex-1 showed excellent response compared to [CMP]2− and BPE that was revealed via NBO analysis, the density of states (DOS), HOMO–LUMO gap, molecular electrostatic potential, hyperpolarizability, transition dipole moment density, frontier molecular orbital. Moreover, the result showed that the first, second, and third-order hyperpolarizability was tremendously obtained. This experimental Work gives researchers and genetic engineers a direction to understand electronic behavior. It gives us the right choice about 2D complex-1, which considerably impacts the nonlinear optical property.