Experimental and theoretical studies on 4-hydroxy-3-methoxybenzaldehyde nicotinamide organic co-crystal for third harmonic nonlinear optical applications

Parvathy, G.; Kaliammal, R.; Maheshwaran, G.; Devendran, P.; Kumar, M. Krishna; Sudhahar, S.

doi:10.1007/s10854-020-04431-2

Cited by 10 publications

(1 citation statement)

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“…The highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) are those orbitals that directly interact with other reacting species; therefore, they are known as the frontier molecular orbitals (FMOs). These FMOs are crucial in the optical and electronic properties, as well as for studying chemical reactions [48]. The energies of HOMO (E HOMO ), LUMO (E LUMO ) and their energy gaps (∆E) are given in Table 6, while the distribution of the iso-densities of these FMOs are shown in Figure 16.…”

Section: Frontier Molecular Orbitals (Fmo) Analysismentioning

confidence: 99%

Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes

et al. 2023

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Four Ni–phen complexes were prepared and characterized by FTIR and thermal analysis. The X-ray structure determination shows that the geometry around NiII ions in complexes 1, [Ni(phen)2(H2O)(ONO2)](NO3); 2, [Ni(phen)2(H2O)Cl]Cl; 3, [Ni(phen)(CH3CN)(ONO2)(O2NO)] and 4, [Ni(phen)3](NO3)2.H2O.C2H5OH is considerably distorted octahedral. The coordination core geometries in 1, 2, 3 and 4 are NiN4O2, NiN4OCl, NiN3O3 and NiN6, respectively. The crystal packing and crystal supramolecularity analysis of the complexes reveal the importance of aryl∙∙∙aryl interactions, and both offset face-to-face (OFF) and edge-to-face (EF) motifs are dominant. Hydrogen bonding interactions in these structures reinforce aryl∙∙∙aryl interactions. FTIR proved the coordination of M-N and M-Cl as well as the presence of nitro groups in the complexes, while thermal analysis revealed that the loss of water, chloro and nitro groups occurred before the degradation of phenanthroline ligand in the complexes. DFT study indicates that a strong correlation exists among theoretical and experimentally determined geometric parameters with distorted octahedral geometry. The charge density in HOMO is localized on the metal halogen bond and nitrate group (NO3−), whereas the LUMO cloud density is mainly distributed on the phen ring, which indicates the electroactive nature of the ring.

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Section: Frontier Molecular Orbitals (Fmo) Analysismentioning

confidence: 99%