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Highlights• ATP molecule has been investigated as theoretical in gas phase and aqueous solution.• The first ten excited states of ATP molecule have been calculated using DFT and TD-DFT.• HOMO, LUMO, HOMO-LUMO energy gap have been calculated in details.• Chemical hardness, electronic chemical potential, electronegativity, electrophilicity investigated.

In this study, the experimentally obtained IR spectrum of the meta-Chlorophenylpiperazine (C10H13ClN2) molecule, which is used in the testing phase of antimigren drugs in the literature, was obtained theoretically and the structural properties obtained for ortho and para derivatives of the title molecule were compared. moreover, the optimized molecular structure, conformational analysis, Nonlinear optics properties, HOMO-LUMO and Chemical reactivity descriptors that is the ionization potential, The electron affinity the chemical hardness, softness and the electronegativtiy, Molecular electrostatic potential, Natural Bonding Orbital and Raman spectrum were calculated using density functional theory method with B3LYP functional with 6-311++G (d, p) basis set in ground state. The results introduce that molecular modelling are valuable for obtainment insight into molecular structure and electronic properties of the mCPP molecule

The geometrical structures, stabilities, and electronic properties of Ga n Li (n = 1 -13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga n Li (n = 1 -13) clusters, especially Ga n Li (n = 9 -13) compared to Ga n (n = 9 -14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga 7 Li, Ga 9 Li, and Ga 11 Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga − Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount.

Fluoroanilines and fluoroanisoles are important aromatic compounds and are widely used in the production of pharmaceuticals and agrochemicals. In this work, fluoroaniline and fluoroanisole isomers were investigated theoretically. Molecular structure optimization, conformational analysis, nonlinear optics properties (NLO), frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies and chemical reactivity descriptors that are the ionization potentials (vertical and adiabatic), the electron affinity the chemical hardness, softness and the electronegativity, molecular electrostatic potential (MEP), natural bonding orbital (NBO) and UV-Vis spectra were calculated using density functional theory method with B3LYP functional with 6-311++G (d, p) basis set. Also, vertical and adiabatic ionization energy parameters were investigated by constructing the singly charged cation radicals.