Towards reliable modeling of excited states of uranium compounds

Towards reliable modeling of excited states of uranium compunds Theoretical prediction of electronic spectra of uranium-containing complexes

Theoretical prediction of electronic spectra of uranium-containing complexes remains quite a challenge for quantum chemistry since it requires an accurate treatment of both correlation and relativistic effects at the same time. While reliable electronic excitation energies can be obtained from correlated wave function approaches that take relativistic effects into account, they are, however, li...

Microscopic Parameters in the Excited State of Toluene and Some of Its Haloderavatives

The Ultraviolet-visible (UV) spectra of toluene, ortho-bromo and para-bromo toluene in different solvents have been studied. The electric dipole moments and polarizabilities in the molecular excited electronic states were determined. It was found that the electric dipole moments for the excited states (µ*) and the ground states (µ) of these compounds are equal, and the change in dipole moment i...

Mathematical Modeling of Fluorination Reaction of Uranium Dioxide and Evaluation of Existing Gas-Solid Reaction Models

Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives

ABSTRACT The solvatochromic behaviour of two ketonic derivatives of benzodiazepine namely 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (Clobazam®) and 5,(2-chlorophenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one (Clonazepam®) were analysed in some selected solvents of different polarities using UV-Visible spectroscopy and DFT computational techniques. The solute-solvent interacti...

Computational insights into uranium complexes supported by redox-active α-diimine ligands.

The electronic structures of two uranium compounds supported by redox-active α-diimine ligands, ((Mes)DAB(Me))(2)U(THF) (1) and Cp(2)U((Mes)DAB(Me)) (2) ((Mes)DAB(Me) = [ArN═C(Me)C(Me)═NAr]; Ar = 2,4,6-trimethylphenyl (Mes)), have been investigated using both density functional theory and multiconfigurational self-consistent field methods. Results from these studies have established that both u...