The electronic structure and spectroscopic properties of a series of rhenium(I) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. The influence of different substituent groups on the optical and electronic properties of Re(I) terpyridine complexes has also been explored. The reorganization energy calculat...

The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...

Abstract The structure–activity relationship studied by DFT calculations and contacted with practical antimicrobial results for compounds 1–4 is discussed in detail. In light of this have been using DFT/B3LYB/6-311++G (d,p) at the level theory, geometrical parameters, bond lengths angles discussed. quantum mechanical showed that presence phosphorus sulfur atoms changed planarity parent compound...

The solvatochromic, spectral, and geometrical properties of nifenazone (NIF), a pyrazole-nicotinamide drug, were experimentally and computationally investigated in several neat solvents and in hydro-organic binary systems such as water-acetonitrile and water-dioxane systems. The bathochromic spectral shift observed in NIF absorption spectra when reducing the polarity of the solvent was correlat...

This work is aimed at theoretical understanding of electronic absorption and emission energies of a series of substituted diphenyl butadiynes through an assessment of several TDDFT functionals and a detailed study of solvent effects on their ground and excited state structures and properties. Out of a series of functionals examined, the coulomb attenuated DFT functional CAM-B3LYP is found to be...

Time-dependent orbital-free density functional theory (TD-OFDFT) is an efficient ab-initio method for calculating the electronic dynamics of large systems. In comparison to standard TD-DFT, it computes only a single state regardless system size, but requires additional time-dependent Pauli potential term. We propose nonadiabatic and nonlocal whose main ingredients are particle current densities...

The molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules (Disperse Red 1 (DR1) Disperse 73 (DR73)) were analyzed using density functional theory (DFT) time-dependent (TD-DFT) compared with azobenzene molecule to study the effect donor acceptor substituents on properties. performance DFT functionals is investigated B3LYP hybrid three long-rang...

We have investigated the origin of S1-T1 energy levels inversion for heptazine, and other N-doped ?-conjugated hydrocarbons, leading thus to an unusually negative singlet-triplet gap ( ). Since this might rely on substantial doubly-excited configurations S1 and/or T1 wavefunctions, we systematically applied multi-configurational SA-CASSCF SC-NEVPT2 methods, SCS-corrected CC2 ADC(2) approaches, ...